1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide

C34H60N4O — CID 22013758

IUPAC1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide
SMILESCCCCCCCCCCCCCCCCCCCCCc1nc2cc(C(=O)NC)ccc2n1CCN(C)C
InChIInChI=1S/C34H60N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-36-31-29-30(34(39)35-2)25-26-32(31)38(33)28-27-37(3)4/h25-26,29H,5-24,27-28H2,1-4H3,(H,35,39)
InChIKeyMRBVQIATPJURMM-UHFFFAOYSA-N
MW540.88 g/mol
LogP8.93
Rot. Bonds24

About 1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide

1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide (PubChem CID 22013758) has the molecular formula C34H60N4O and a molecular weight of 540.88 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide
PubChem CID22013758
Molecular FormulaC34H60N4O
Molecular Weight540.88 g/mol
Exact Mass540.48
IUPAC Name1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide
SMILESCCCCCCCCCCCCCCCCCCCCCc1nc2cc(C(=O)NC)ccc2n1CCN(C)C
InChIInChI=1S/C34H60N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-36-31-29-30(34(39)35-2)25-26-32(31)38(33)28-27-37(3)4/h25-26,29H,5-24,27-28H2,1-4H3,(H,35,39)
InChIKeyMRBVQIATPJURMM-UHFFFAOYSA-N
XLogP8.93
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.88
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(dimethylamino)ethyl]-2-propylbenzimidazol-5-yl]acetic acid
CID 82142230
1-[2-(dimethylamino)ethyl]-2-propylbenzimidazol-5-amine
CID 55080071
2-heptyl-1-nonylbenzimidazole
CID 139787766
2-nonyl-1-undecylbenzimidazole
CID 139787757
3-methyl-N-[5-(1-octadecylbenzimidazol-2-yl)pentyl]benzamide
CID 16990259
N-[5-(1-octadecylbenzimidazol-2-yl)pentyl]benzamide
CID 16989287
2-decyl-1-pentylbenzimidazole;hydrochloride
CID 71902549
methyl (E)-3-[2-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-yl]prop-2-enoate
CID 53363799
3-(5-chloro-1-hexylbenzimidazol-2-yl)propan-1-amine
CID 82332507
3,4-dimethoxy-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
CID 16983788
N-[3-(1-heptylbenzimidazol-2-yl)propyl]-3-methylbenzamide
CID 16983150
3-bromo-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide
CID 16983316

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide (CID 22013758) is 1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide is CCCCCCCCCCCCCCCCCCCCCc1nc2cc(C(=O)NC)ccc2n1CCN(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide?
The InChIKey is MRBVQIATPJURMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-36-31-29-30(34(39)35-2)25-26-32(31)38(33)28-27-37(3)4/h25-26,29H,5-24,27-28H2,1-4H3,(H,35,39).
What are the key properties of 1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide?
1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide has a molecular weight of 540.88 g/mol, XLogP of 8.93, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-2-henicosyl-N-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 22013758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).