N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide

C23H34N4O2 — CID 16986831

IUPACN-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1nc2ccccc2n1CC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C23H34N4O2/c1-6-22(28)24-13-9-12-21-25-19-10-7-8-11-20(19)27(21)16-23(29)26(14-17(2)3)15-18(4)5/h6-8,10-11,17-18H,1,9,12-16H2,2-5H3,(H,24,28)
InChIKeyVKWVJGHURGYXNA-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.41
Rot. Bonds11

About N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide

N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide (PubChem CID 16986831) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide
PubChem CID16986831
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC NameN-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1nc2ccccc2n1CC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C23H34N4O2/c1-6-22(28)24-13-9-12-21-25-19-10-7-8-11-20(19)27(21)16-23(29)26(14-17(2)3)15-18(4)5/h6-8,10-11,17-18H,1,9,12-16H2,2-5H3,(H,24,28)
InChIKeyVKWVJGHURGYXNA-UHFFFAOYSA-N
XLogP3.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986828
2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 16981382
N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide
CID 16992480
N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 16982475
N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]propanamide
CID 16988106
N-[3-(1-ethylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986696
N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide
CID 16992642
N-[2-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide
CID 16974826
N-[3-(1-prop-2-enylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986702
N-[2-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16979038
N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
CID 16991346
N-[3-(1-decylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986712

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide?
The IUPAC name of N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide (CID 16986831) is N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide is C=CC(=O)NCCCc1nc2ccccc2n1CC(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide?
The InChIKey is VKWVJGHURGYXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-6-22(28)24-13-9-12-21-25-19-10-7-8-11-20(19)27(21)16-23(29)26(14-17(2)3)15-18(4)5/h6-8,10-11,17-18H,1,9,12-16H2,2-5H3,(H,24,28).
What are the key properties of N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide?
N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide has a molecular weight of 398.55 g/mol, XLogP of 3.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide is sourced from PubChem (CID 16986831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).