N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine

C29H52Cl2N4 — CID 58457661

About N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine

N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 58457661) has the molecular formula C29H52Cl2N4 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 58457661
• Molecular Formula: C29H52Cl2N4
• Molecular Weight: 527.67 g/mol
• Exact Mass: 526.36
• IUPAC Name: N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1C=C(NCCN(C)C)CC(Cl)C1
• InChI: InChI=1S/C29H52Cl2N4/c1-21(2)28(33-18-22-15-25(31)17-26(16-22)32-12-14-34(5)6)19-35-13-11-27(29(3,4)20-35)23-7-9-24(30)10-8-23/h7,16,21-22,24-25,27-28,32-33H,8-15,17-20H2,1-6H3/t22?,24?,25?,27?,28-/m0/s1
• InChIKey: ZKWYNLBGINYLJV-DJOCEHEVSA-N
• XLogP: 5.72
• TPSA: 30.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine (CID 58457661) is N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine is CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1C=C(NCCN(C)C)CC(Cl)C1.

What is the InChIKey of N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is ZKWYNLBGINYLJV-DJOCEHEVSA-N. The full InChI is InChI=1S/C29H52Cl2N4/c1-21(2)28(33-18-22-15-25(31)17-26(16-22)32-12-14-34(5)6)19-35-13-11-27(29(3,4)20-35)23-7-9-24(30)10-8-23/h7,16,21-22,24-25,27-28,32-33H,8-15,17-20H2,1-6H3/t22?,24?,25?,27?,28-/m0/s1.

What are the key properties of N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine?

N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 527.67 g/mol, XLogP of 5.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexen-1-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 58457661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).