(2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine

C27H46ClN3 — CID 58457429

About (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine

(2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine (PubChem CID 58457429) has the molecular formula C27H46ClN3 and a molecular weight of 448.14 g/mol. Its IUPAC name is (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine.

Molecular Properties

• Compound Name: (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine
• PubChem CID: 58457429
• Molecular Formula: C27H46ClN3
• Molecular Weight: 448.14 g/mol
• Exact Mass: 447.34
• IUPAC Name: (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine
• SMILES: CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NC[C@@H](N)CC1CC=CCC1
• InChI: InChI=1S/C27H46ClN3/c1-20(2)26(30-17-24(29)16-21-8-6-5-7-9-21)18-31-15-14-25(27(3,4)19-31)22-10-12-23(28)13-11-22/h5-6,10,12-13,20-22,24-26,30H,7-9,11,14-19,29H2,1-4H3/t21?,22?,24-,25?,26-/m0/s1
• InChIKey: GOTVUDGSPOXBAU-VHSSEEBESA-N
• XLogP: 5.72
• TPSA: 41.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.14
LogP ≤ 5	5.72
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 (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine?

The IUPAC name of (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine (CID 58457429) is (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine.

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

The canonical SMILES for (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine is CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NC[C@@H](N)CC1CC=CCC1.

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

The InChIKey is GOTVUDGSPOXBAU-VHSSEEBESA-N. The full InChI is InChI=1S/C27H46ClN3/c1-20(2)26(30-17-24(29)16-21-8-6-5-7-9-21)18-31-15-14-25(27(3,4)19-31)22-10-12-23(28)13-11-22/h5-6,10,12-13,20-22,24-26,30H,7-9,11,14-19,29H2,1-4H3/t21?,22?,24-,25?,26-/m0/s1.

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

(2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine has a molecular weight of 448.14 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine is sourced from PubChem (CID 58457429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).