(1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine

C26H44ClN3 — CID 58457324

About (1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine

(1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine (PubChem CID 58457324) has the molecular formula C26H44ClN3 and a molecular weight of 434.11 g/mol. Its IUPAC name is (1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: (1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine
• PubChem CID: 58457324
• Molecular Formula: C26H44ClN3
• Molecular Weight: 434.11 g/mol
• Exact Mass: 433.32
• IUPAC Name: (1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine
• SMILES: CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NC[C@@H](N)C1=CCCCC1
• InChI: InChI=1S/C26H44ClN3/c1-19(2)25(29-16-24(28)21-8-6-5-7-9-21)17-30-15-14-23(26(3,4)18-30)20-10-12-22(27)13-11-20/h8,10,12-13,19-20,23-25,29H,5-7,9,11,14-18,28H2,1-4H3/t20?,23?,24-,25+/m1/s1
• InChIKey: UIMGHCQXNZLDSK-VYEPWSALSA-N
• XLogP: 5.48
• TPSA: 41.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.11
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine?

The IUPAC name of (1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine (CID 58457324) is (1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine.

What is the SMILES notation for (1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine?

The canonical SMILES for (1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine is CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NC[C@@H](N)C1=CCCCC1.

What is the InChIKey of (1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine?

The InChIKey is UIMGHCQXNZLDSK-VYEPWSALSA-N. The full InChI is InChI=1S/C26H44ClN3/c1-19(2)25(29-16-24(28)21-8-6-5-7-9-21)17-30-15-14-23(26(3,4)18-30)20-10-12-22(27)13-11-20/h8,10,12-13,19-20,23-25,29H,5-7,9,11,14-18,28H2,1-4H3/t20?,23?,24-,25+/m1/s1.

What are the key properties of (1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine?

(1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine has a molecular weight of 434.11 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N'-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1-(cyclohexen-1-yl)ethane-1,2-diamine is sourced from PubChem (CID 58457324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).