(3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate

C18H21Cl2N5O3 — CID 174768180

IUPAC(3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate
SMILES[H]/N=C(\CC(C)NC(=O)CCCc1cn[nH]n1)C(=O)OCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H21Cl2N5O3/c1-11(23-17(26)4-2-3-15-9-22-25-24-15)5-16(21)18(27)28-10-12-6-13(19)8-14(20)7-12/h6-9,11,21H,2-5,10H2,1H3,(H,23,26)(H,22,24,25)/b21-16+
InChIKeyPOXFMUDWIBZISQ-LTGZKZEYSA-N
MW426.30 g/mol
LogP3.09
Rot. Bonds10

About (3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate

(3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate (PubChem CID 174768180) has the molecular formula C18H21Cl2N5O3 and a molecular weight of 426.30 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate
PubChem CID174768180
Molecular FormulaC18H21Cl2N5O3
Molecular Weight426.30 g/mol
Exact Mass425.10
IUPAC Name(3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate
SMILES[H]/N=C(\CC(C)NC(=O)CCCc1cn[nH]n1)C(=O)OCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H21Cl2N5O3/c1-11(23-17(26)4-2-3-15-9-22-25-24-15)5-16(21)18(27)28-10-12-6-13(19)8-14(20)7-12/h6-9,11,21H,2-5,10H2,1H3,(H,23,26)(H,22,24,25)/b21-16+
InChIKeyPOXFMUDWIBZISQ-LTGZKZEYSA-N
XLogP3.09
TPSA120.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate?
The IUPAC name of (3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate (CID 174768180) is (3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate is [H]/N=C(\CC(C)NC(=O)CCCc1cn[nH]n1)C(=O)OCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate?
The InChIKey is POXFMUDWIBZISQ-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O3/c1-11(23-17(26)4-2-3-15-9-22-25-24-15)5-16(21)18(27)28-10-12-6-13(19)8-14(20)7-12/h6-9,11,21H,2-5,10H2,1H3,(H,23,26)(H,22,24,25)/b21-16+.
What are the key properties of (3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate?
(3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate has a molecular weight of 426.30 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 2-imino-4-[4-(2H-triazol-4-yl)butanoylamino]pentanoate is sourced from PubChem (CID 174768180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).