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

C26H30N4 — CID 24952418

IUPAC(2S)-2-[[[4-(2,5-dimethylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCc1ccc2c(c1)nc(C)n2C1CCC(NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C26H30N4/c1-17-3-10-26-25(11-17)29-18(2)30(26)24-8-6-23(7-9-24)28-16-20-13-21-5-4-19(15-27)12-22(21)14-20/h3-5,10-12,20,23-24,28H,6-9,13-14,16H2,1-2H3/t20-,23?,24?/m0/s1
InChIKeyHPVHORCFAJLLQP-XOYNAWAESA-N
MW398.55 g/mol
LogP5.01
Rot. Bonds4

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

(2S)-2-[[[4-(2,5-dimethylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 24952418) has the molecular formula C26H30N4 and a molecular weight of 398.55 g/mol. Its IUPAC name is (2S)-2-[[[4-(2,5-dimethylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[[[4-(2,5-dimethylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID24952418
Molecular FormulaC26H30N4
Molecular Weight398.55 g/mol
Exact Mass398.25
IUPAC Name(2S)-2-[[[4-(2,5-dimethylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCc1ccc2c(c1)nc(C)n2C1CCC(NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C26H30N4/c1-17-3-10-26-25(11-17)29-18(2)30(26)24-8-6-23(7-9-24)28-16-20-13-21-5-4-19(15-27)12-22(21)14-20/h3-5,10-12,20,23-24,28H,6-9,13-14,16H2,1-2H3/t20-,23?,24?/m0/s1
InChIKeyHPVHORCFAJLLQP-XOYNAWAESA-N
XLogP5.01
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[[4-(2,5-dimethylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile with MolForge

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Related Compounds

4-((1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl)-Amino)-Benzamidine
CID 445756
2-{3'-[Amino(imino)methyl]biphenyl-4-YL}-1H-benzimidazole-5-carboximidamide
CID 11523228
7-(2-Methylpropyl)-5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
CID 9834889
6,7-Dimethyl-5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
CID 9837478
6-Methyl-7-propyl-5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
CID 9878279
7-Butyl-5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
CID 9899814
6-Methyl-7-(2-methylpropyl)-5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
CID 9900094
7-(2,2-Dimethylpropyl)-6-methyl-5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
CID 9900445
7-Phenyl-5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-2,4(8),5,9-tetraene
CID 9965385
2-{4'-[amino(Imino)methyl]biphenyl-3-Yl}-1h-Benzimidazole-6-Carboximidamide
CID 11221963
3,4-dimethyl-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 827882
2,4-dimethyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]aniline
CID 3336510

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[4-(2,5-dimethylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of (2S)-2-[[[4-(2,5-dimethylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile (CID 24952418) is (2S)-2-[[[4-(2,5-dimethylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for (2S)-2-[[[4-(2,5-dimethylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for (2S)-2-[[[4-(2,5-dimethylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile is Cc1ccc2c(c1)nc(C)n2C1CCC(NC[C@H]2Cc3ccc(C#N)cc3C2)CC1.
What is the InChIKey of (2S)-2-[[[4-(2,5-dimethylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is HPVHORCFAJLLQP-XOYNAWAESA-N. The full InChI is InChI=1S/C26H30N4/c1-17-3-10-26-25(11-17)29-18(2)30(26)24-8-6-23(7-9-24)28-16-20-13-21-5-4-19(15-27)12-22(21)14-20/h3-5,10-12,20,23-24,28H,6-9,13-14,16H2,1-2H3/t20-,23?,24?/m0/s1.
What are the key properties of (2S)-2-[[[4-(2,5-dimethylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile?
(2S)-2-[[[4-(2,5-dimethylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 398.55 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[4-(2,5-dimethylbenzimidazol-1-yl)cyclohexyl]amino]methyl]-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 24952418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).