5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohexen-1-amine

C25H41Cl2N3 — CID 58457543

About 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohexen-1-amine

5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohexen-1-amine (PubChem CID 58457543) has the molecular formula C25H41Cl2N3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohexen-1-amine.

Molecular Properties

• Compound Name: 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohexen-1-amine
• PubChem CID: 58457543
• Molecular Formula: C25H41Cl2N3
• Molecular Weight: 454.53 g/mol
• Exact Mass: 453.27
• IUPAC Name: 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohexen-1-amine
• SMILES: CCNC1=CC(CN[C@@H](CN2CCC(C3=CC=C(Cl)CC3)CC2)C(C)C)CC(Cl)C1
• InChI: InChI=1S/C25H41Cl2N3/c1-4-28-24-14-19(13-23(27)15-24)16-29-25(18(2)3)17-30-11-9-21(10-12-30)20-5-7-22(26)8-6-20/h5,7,14,18-19,21,23,25,28-29H,4,6,8-13,15-17H2,1-3H3/t19?,23?,25-/m0/s1
• InChIKey: NKZUGIIBSQQWHA-XSIDSBFUSA-N
• XLogP: 5.67
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohexen-1-amine?

The IUPAC name of 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohexen-1-amine (CID 58457543) is 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohexen-1-amine.

What is the SMILES notation for 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohexen-1-amine?

The canonical SMILES for 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohexen-1-amine is CCNC1=CC(CN[C@@H](CN2CCC(C3=CC=C(Cl)CC3)CC2)C(C)C)CC(Cl)C1.

What is the InChIKey of 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohexen-1-amine?

The InChIKey is NKZUGIIBSQQWHA-XSIDSBFUSA-N. The full InChI is InChI=1S/C25H41Cl2N3/c1-4-28-24-14-19(13-23(27)15-24)16-29-25(18(2)3)17-30-11-9-21(10-12-30)20-5-7-22(26)8-6-20/h5,7,14,18-19,21,23,25,28-29H,4,6,8-13,15-17H2,1-3H3/t19?,23?,25-/m0/s1.

What are the key properties of 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohexen-1-amine?

5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohexen-1-amine has a molecular weight of 454.53 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-ethylcyclohexen-1-amine is sourced from PubChem (CID 58457543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).