N-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

C23H34N4O2 — CID 16970234

IUPACN-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(C)c1nc2ccccc2n1CC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C23H34N4O2/c1-15(2)12-26(13-16(3)4)21(28)14-27-20-11-9-8-10-19(20)25-22(27)18(7)24-23(29)17(5)6/h8-11,15-16,18H,5,12-14H2,1-4,6-7H3,(H,24,29)
InChIKeyVKLULBOJAXNUFF-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.93
Rot. Bonds9

About N-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

N-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (PubChem CID 16970234) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
PubChem CID16970234
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC NameN-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(C)c1nc2ccccc2n1CC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C23H34N4O2/c1-15(2)12-26(13-16(3)4)21(28)14-27-20-11-9-8-10-19(20)25-22(27)18(7)24-23(29)17(5)6/h8-11,15-16,18H,5,12-14H2,1-4,6-7H3,(H,24,29)
InChIKeyVKLULBOJAXNUFF-UHFFFAOYSA-N
XLogP3.93
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[1-[2-(dipropylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16970232
N-[5-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide
CID 16992480
2-[2-[1-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(2-methylpropyl)acetamide
CID 16972001
2-methyl-N-[1-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970142
N-[1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16970127
N-[1-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl]benzamide
CID 4753696
N-[1-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972514
2-ethyl-N-[1-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl]butanamide
CID 16969002
N-[1-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16970172
N-[1-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl]-2-phenoxyacetamide
CID 16971716
2-(2-benzylbenzimidazol-1-yl)-N,N-bis(2-methylpropyl)acetamide
CID 16995629
2-methyl-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970194

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The IUPAC name of N-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (CID 16970234) is N-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)NC(C)c1nc2ccccc2n1CC(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of N-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
The InChIKey is VKLULBOJAXNUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-15(2)12-26(13-16(3)4)21(28)14-27-20-11-9-8-10-19(20)25-22(27)18(7)24-23(29)17(5)6/h8-11,15-16,18H,5,12-14H2,1-4,6-7H3,(H,24,29).
What are the key properties of N-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?
N-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide has a molecular weight of 398.55 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16970234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).