N,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide

C20H28N6O — CID 129477282

IUPACN,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide
SMILESCn1c([C@@H]2CCCN2CC(=O)N(CCC#N)CCC#N)nc2c1CCCC2
InChIInChI=1S/C20H28N6O/c1-24-17-8-3-2-7-16(17)23-20(24)18-9-4-12-26(18)15-19(27)25(13-5-10-21)14-6-11-22/h18H,2-9,12-15H2,1H3/t18-/m0/s1
InChIKeyKLVXVGAYDNUOPR-SFHVURJKSA-N
MW368.49 g/mol
LogP2.09
Rot. Bonds7

About N,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide

N,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide (PubChem CID 129477282) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide
PubChem CID129477282
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC NameN,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide
SMILESCn1c([C@@H]2CCCN2CC(=O)N(CCC#N)CCC#N)nc2c1CCCC2
InChIInChI=1S/C20H28N6O/c1-24-17-8-3-2-7-16(17)23-20(24)18-9-4-12-26(18)15-19(27)25(13-5-10-21)14-6-11-22/h18H,2-9,12-15H2,1H3/t18-/m0/s1
InChIKeyKLVXVGAYDNUOPR-SFHVURJKSA-N
XLogP2.09
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide (CID 129477282) is N,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide is Cn1c([C@@H]2CCCN2CC(=O)N(CCC#N)CCC#N)nc2c1CCCC2.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is KLVXVGAYDNUOPR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N6O/c1-24-17-8-3-2-7-16(17)23-20(24)18-9-4-12-26(18)15-19(27)25(13-5-10-21)14-6-11-22/h18H,2-9,12-15H2,1H3/t18-/m0/s1.
What are the key properties of N,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide?
N,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 368.49 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 129477282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).