(2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile

C26H32N4 — CID 68799348

IUPAC(2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCc1ccc2c(c1)NC(C)(C1CCC(NC[C@H]3Cc4ccc(C#N)cc4C3)CC1)N2
InChIInChI=1S/C26H32N4/c1-17-3-10-24-25(11-17)30-26(2,29-24)22-6-8-23(9-7-22)28-16-19-13-20-5-4-18(15-27)12-21(20)14-19/h3-5,10-12,19,22-23,28-30H,6-9,13-14,16H2,1-2H3/t19-,22?,23?,26?/m0/s1
InChIKeyCQFUGGOORODIMB-MDYALXSYSA-N
MW400.57 g/mol
LogP4.98
Rot. Bonds4

About (2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile

(2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 68799348) has the molecular formula C26H32N4 and a molecular weight of 400.57 g/mol. Its IUPAC name is (2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID68799348
Molecular FormulaC26H32N4
Molecular Weight400.57 g/mol
Exact Mass400.26
IUPAC Name(2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCc1ccc2c(c1)NC(C)(C1CCC(NC[C@H]3Cc4ccc(C#N)cc4C3)CC1)N2
InChIInChI=1S/C26H32N4/c1-17-3-10-24-25(11-17)30-26(2,29-24)22-6-8-23(9-7-22)28-16-19-13-20-5-4-18(15-27)12-21(20)14-19/h3-5,10-12,19,22-23,28-30H,6-9,13-14,16H2,1-2H3/t19-,22?,23?,26?/m0/s1
InChIKeyCQFUGGOORODIMB-MDYALXSYSA-N
XLogP4.98
TPSA59.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of (2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile (CID 68799348) is (2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for (2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for (2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile is Cc1ccc2c(c1)NC(C)(C1CCC(NC[C@H]3Cc4ccc(C#N)cc4C3)CC1)N2.
What is the InChIKey of (2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is CQFUGGOORODIMB-MDYALXSYSA-N. The full InChI is InChI=1S/C26H32N4/c1-17-3-10-24-25(11-17)30-26(2,29-24)22-6-8-23(9-7-22)28-16-19-13-20-5-4-18(15-27)12-21(20)14-19/h3-5,10-12,19,22-23,28-30H,6-9,13-14,16H2,1-2H3/t19-,22?,23?,26?/m0/s1.
What are the key properties of (2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
(2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 400.57 g/mol, XLogP of 4.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[4-(2,5-dimethyl-1,3-dihydrobenzimidazol-2-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 68799348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).