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

C21H30N4O2 — CID 16986828

IUPACN-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C21H30N4O2/c1-6-20(26)22-13-9-12-19-23-17-10-7-8-11-18(17)24(19)14-21(27)25(15(2)3)16(4)5/h6-8,10-11,15-16H,1,9,12-14H2,2-5H3,(H,22,26)
InChIKeyNAJAERYYBQRTFG-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.92
Rot. Bonds9

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

N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide (PubChem CID 16986828) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide
PubChem CID16986828
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC NameN-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C21H30N4O2/c1-6-20(26)22-13-9-12-19-23-17-10-7-8-11-18(17)24(19)14-21(27)25(15(2)3)16(4)5/h6-8,10-11,15-16H,1,9,12-14H2,2-5H3,(H,22,26)
InChIKeyNAJAERYYBQRTFG-UHFFFAOYSA-N
XLogP2.92
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.92
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-[bis(2-methylpropyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide
CID 16986831
N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide
CID 16981079
N-[5-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide
CID 16992477
N-[3-(1-ethylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986696
N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]furan-2-carboxamide
CID 16982012
N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide
CID 16964522
N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]thiophene-2-carboxamide
CID 16982163
N-[3-(1-prop-2-enylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986702
N-[3-(1-decylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986712
N-[3-(1-heptylbenzimidazol-2-yl)propyl]prop-2-enamide
CID 16986709
ethyl 2-[2-[5-(prop-2-enoylamino)pentyl]benzimidazol-1-yl]acetate
CID 16992335
N-[5-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-fluorobenzamide
CID 16990047

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide?
The IUPAC name of N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide (CID 16986828) is N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide is C=CC(=O)NCCCc1nc2ccccc2n1CC(=O)N(C(C)C)C(C)C.
What is the InChIKey of N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide?
The InChIKey is NAJAERYYBQRTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-6-20(26)22-13-9-12-19-23-17-10-7-8-11-18(17)24(19)14-21(27)25(15(2)3)16(4)5/h6-8,10-11,15-16H,1,9,12-14H2,2-5H3,(H,22,26).
What are the key properties of N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide?
N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide has a molecular weight of 370.50 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]prop-2-enamide is sourced from PubChem (CID 16986828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).