(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine

About (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457750) has the molecular formula C30H45ClN2O and a molecular weight of 485.16 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name	(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine
PubChem CID	58457750
Molecular Formula	C30H45ClN2O
Molecular Weight	485.16 g/mol
Exact Mass	484.32
IUPAC Name	(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine
SMILES	COC1CCC=CC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1
InChI	InChI=1S/C30H45ClN2O/c1-22(2)29(21-33-17-15-25(16-18-33)24-11-13-27(31)14-12-24)32-20-23-7-6-8-26(19-23)28-9-4-5-10-30(28)34-3/h4,6,8-9,11,13-14,19,22-25,28-30,32H,5,7,10,12,15-18,20-21H2,1-3H3/t23?,24?,28?,29-,30?/m0/s1
InChIKey	NPRBAROFZLGBPK-XGOMFGJGSA-N
XLogP	6.50
TPSA	24.50 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.16
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine (CID 58457750) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine is COC1CCC=CC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine?

The InChIKey is NPRBAROFZLGBPK-XGOMFGJGSA-N. The full InChI is InChI=1S/C30H45ClN2O/c1-22(2)29(21-33-17-15-25(16-18-33)24-11-13-27(31)14-12-24)32-20-23-7-6-8-26(19-23)28-9-4-5-10-30(28)34-3/h4,6,8-9,11,13-14,19,22-25,28-30,32H,5,7,10,12,15-18,20-21H2,1-3H3/t23?,24?,28?,29-,30?/m0/s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine?

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 485.16 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).