2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline

C25H31N3 — CID 3077043

IUPAC2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESCc1ccccc1NCCN1c2ccccc2N=C2CCCC2C12CCCC2
InChIInChI=1S/C25H31N3/c1-19-9-2-3-11-21(19)26-17-18-28-24-14-5-4-12-23(24)27-22-13-8-10-20(22)25(28)15-6-7-16-25/h2-5,9,11-12,14,20,26H,6-8,10,13,15-18H2,1H3
InChIKeyRATBLBDXJOSSFI-UHFFFAOYSA-N
MW373.54 g/mol
LogP6.11
Rot. Bonds4

About 2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline

2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (PubChem CID 3077043) has the molecular formula C25H31N3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.

Molecular Properties

Compound Name2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
PubChem CID3077043
Molecular FormulaC25H31N3
Molecular Weight373.54 g/mol
Exact Mass373.25
IUPAC Name2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline
SMILESCc1ccccc1NCCN1c2ccccc2N=C2CCCC2C12CCCC2
InChIInChI=1S/C25H31N3/c1-19-9-2-3-11-21(19)26-17-18-28-24-14-5-4-12-23(24)27-22-13-8-10-20(22)25(28)15-6-7-16-25/h2-5,9,11-12,14,20,26H,6-8,10,13,15-18H2,1H3
InChIKeyRATBLBDXJOSSFI-UHFFFAOYSA-N
XLogP6.11
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-1,5-Benzodiazepine, 2,3-dihydro-2-methyl-4-phenyl-
CID 613466
2,2-dimethyl-4-(2-phenylvinyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 5741699
2,4-diphenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 2728685
2-methyl-2,4-diphenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 3786626
4-Phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 2771646
6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-ethyl-11H-benzo[b][1,4]benzodiazepine
CID 162657175
6-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]-8-methyl-11H-benzo[b][1,4]benzodiazepine
CID 162672733
4-Styryl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 5340070
Spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane]
CID 2737895
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-phenyl-
CID 3077042
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-(3-methylphenyl)-
CID 3077044
Spiro(benzo(b)cyclopenta(e)(1,4)diazepine-10(9H),1'-cyclopentane)-9-ethanamine, 1,2,3,10a-tetrahydro-N-(4-methylphenyl)-
CID 3077045

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The IUPAC name of 2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline (CID 3077043) is 2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline.
What is the SMILES notation for 2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The canonical SMILES for 2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is Cc1ccccc1NCCN1c2ccccc2N=C2CCCC2C12CCCC2.
What is the InChIKey of 2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
The InChIKey is RATBLBDXJOSSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3/c1-19-9-2-3-11-21(19)26-17-18-28-24-14-5-4-12-23(24)27-22-13-8-10-20(22)25(28)15-6-7-16-25/h2-5,9,11-12,14,20,26H,6-8,10,13,15-18H2,1H3.
What are the key properties of 2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline?
2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline has a molecular weight of 373.54 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-spiro[1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]-5-ylethyl)aniline is sourced from PubChem (CID 3077043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).