3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine

C26H43N3 — CID 89395476

IUPAC3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine
SMILESCNC(C1=CC(N)C(C)CC1C)N1C(C2CCCCC2)[C@@H]1CC1C=CC=CC1C
InChIInChI=1S/C26H43N3/c1-17-10-8-9-13-21(17)15-24-25(20-11-6-5-7-12-20)29(24)26(28-4)22-16-23(27)19(3)14-18(22)2/h8-10,13,16-21,23-26,28H,5-7,11-12,14-15,27H2,1-4H3/t17?,18?,19?,21?,23?,24-,25?,26?,29?/m0/s1
InChIKeyRNAIOMZWEVLKFU-XCPSFVLQSA-N
MW397.65 g/mol
LogP4.86
Rot. Bonds6

About 3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine

3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine (PubChem CID 89395476) has the molecular formula C26H43N3 and a molecular weight of 397.65 g/mol. Its IUPAC name is 3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine
PubChem CID89395476
Molecular FormulaC26H43N3
Molecular Weight397.65 g/mol
Exact Mass397.35
IUPAC Name3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine
SMILESCNC(C1=CC(N)C(C)CC1C)N1C(C2CCCCC2)[C@@H]1CC1C=CC=CC1C
InChIInChI=1S/C26H43N3/c1-17-10-8-9-13-21(17)15-24-25(20-11-6-5-7-12-20)29(24)26(28-4)22-16-23(27)19(3)14-18(22)2/h8-10,13,16-21,23-26,28H,5-7,11-12,14-15,27H2,1-4H3/t17?,18?,19?,21?,23?,24-,25?,26?,29?/m0/s1
InChIKeyRNAIOMZWEVLKFU-XCPSFVLQSA-N
XLogP4.86
TPSA41.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.65
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine?
The IUPAC name of 3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine (CID 89395476) is 3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine.
What is the SMILES notation for 3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine?
The canonical SMILES for 3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine is CNC(C1=CC(N)C(C)CC1C)N1C(C2CCCCC2)[C@@H]1CC1C=CC=CC1C.
What is the InChIKey of 3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine?
The InChIKey is RNAIOMZWEVLKFU-XCPSFVLQSA-N. The full InChI is InChI=1S/C26H43N3/c1-17-10-8-9-13-21(17)15-24-25(20-11-6-5-7-12-20)29(24)26(28-4)22-16-23(27)19(3)14-18(22)2/h8-10,13,16-21,23-26,28H,5-7,11-12,14-15,27H2,1-4H3/t17?,18?,19?,21?,23?,24-,25?,26?,29?/m0/s1.
What are the key properties of 3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine?
3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine has a molecular weight of 397.65 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-2-cyclohexyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]aziridin-1-yl]-(methylamino)methyl]-4,6-dimethylcyclohex-2-en-1-amine is sourced from PubChem (CID 89395476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).