1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine

C38H40ClN13O11 — CID 159070040

IUPAC1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine
SMILESNCCc1cnc[nH]1.Nc1cc(N)cc(C(=O)CCCc2cnc[nH]2)c1.O=C(CCCc1cnc[nH]1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5.C13H16N4O.C7H3ClN2O5.C5H9N3/c18-13(3-1-2-10-7-14-8-15-10)9-4-11(16(19)20)6-12(5-9)17(21)22;14-10-4-9(5-11(15)6-10)13(18)3-1-2-12-7-16-8-17-12;8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15;6-2-1-5-3-7-4-8-5/h4-8H,1-3H2,(H,14,15);4-8H,1-3,14-15H2,(H,16,17);1-3H;3-4H,1-2,6H2,(H,7,8)
InChIKeyJZNLXLSGPHGSBC-UHFFFAOYSA-N
MW890.27 g/mol
LogP6.00
Rot. Bonds17

About 1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine

1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine (PubChem CID 159070040) has the molecular formula C38H40ClN13O11 and a molecular weight of 890.27 g/mol. Its IUPAC name is 1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine.

Molecular Properties

Compound Name1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine
PubChem CID159070040
Molecular FormulaC38H40ClN13O11
Molecular Weight890.27 g/mol
Exact Mass889.27
IUPAC Name1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine
SMILESNCCc1cnc[nH]1.Nc1cc(N)cc(C(=O)CCCc2cnc[nH]2)c1.O=C(CCCc1cnc[nH]1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5.C13H16N4O.C7H3ClN2O5.C5H9N3/c18-13(3-1-2-10-7-14-8-15-10)9-4-11(16(19)20)6-12(5-9)17(21)22;14-10-4-9(5-11(15)6-10)13(18)3-1-2-12-7-16-8-17-12;8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15;6-2-1-5-3-7-4-8-5/h4-8H,1-3H2,(H,14,15);4-8H,1-3,14-15H2,(H,16,17);1-3H;3-4H,1-2,6H2,(H,7,8)
InChIKeyJZNLXLSGPHGSBC-UHFFFAOYSA-N
XLogP6.00
TPSA387.87 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500890.27
LogP ≤ 56.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine with MolForge

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Related Compounds

ethane-1,2-diamine;2-(1H-imidazol-5-yl)ethanamine
CID 174826915
2-(1H-imidazol-5-yl)ethanamine;dihydrofluoride
CID 67652425
chloro hypochlorite;2-(1H-imidazol-5-yl)ethanamine
CID 67432919
4-(1H-imidazol-5-yl)butan-1-amine
CID 13499360
2-amino-1-(3,5-dinitrophenyl)ethanone
CID 165357748
3-amino-1-(3,5-diaminophenyl)propan-1-one
CID 138650359
5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
CID 65236991
3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 2574
2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene)
CID 175148271
(4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate
CID 155292894
6-amino-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide
CID 19065170
2-amino-4-methylpentanoic acid;2-(1H-imidazol-5-yl)ethanamine
CID 174496093

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine?
The IUPAC name of 1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine (CID 159070040) is 1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine.
What is the SMILES notation for 1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine?
The canonical SMILES for 1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine is NCCc1cnc[nH]1.Nc1cc(N)cc(C(=O)CCCc2cnc[nH]2)c1.O=C(CCCc1cnc[nH]1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine?
The InChIKey is JZNLXLSGPHGSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5.C13H16N4O.C7H3ClN2O5.C5H9N3/c18-13(3-1-2-10-7-14-8-15-10)9-4-11(16(19)20)6-12(5-9)17(21)22;14-10-4-9(5-11(15)6-10)13(18)3-1-2-12-7-16-8-17-12;8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15;6-2-1-5-3-7-4-8-5/h4-8H,1-3H2,(H,14,15);4-8H,1-3,14-15H2,(H,16,17);1-3H;3-4H,1-2,6H2,(H,7,8).
What are the key properties of 1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine?
1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 890.27 g/mol, XLogP of 6.00, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diaminophenyl)-4-(1H-imidazol-5-yl)butan-1-one;3,5-dinitrobenzoyl chloride;1-(3,5-dinitrophenyl)-4-(1H-imidazol-5-yl)butan-1-one;2-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 159070040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).