(2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine

C28H49ClN4 — CID 58457947

IUPAC(2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCCCC1NC2C=CCCC2N1
InChIInChI=1S/C28H49ClN4/c1-20(2)26(30-16-7-10-27-31-24-8-5-6-9-25(24)32-27)18-33-17-15-23(28(3,4)19-33)21-11-13-22(29)14-12-21/h5,8,11,13,20-27,30-32H,6-7,9-10,12,14-19H2,1-4H3/t21?,22?,23?,24?,25?,26-,27?/m0/s1
InChIKeyVDJYMECNUJCDEM-JGYLGJOMSA-N
MW477.18 g/mol
LogP4.91
Rot. Bonds9

About (2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine

(2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine (PubChem CID 58457947) has the molecular formula C28H49ClN4 and a molecular weight of 477.18 g/mol. Its IUPAC name is (2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
PubChem CID58457947
Molecular FormulaC28H49ClN4
Molecular Weight477.18 g/mol
Exact Mass476.36
IUPAC Name(2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCCCC1NC2C=CCCC2N1
InChIInChI=1S/C28H49ClN4/c1-20(2)26(30-16-7-10-27-31-24-8-5-6-9-25(24)32-27)18-33-17-15-23(28(3,4)19-33)21-11-13-22(29)14-12-21/h5,8,11,13,20-27,30-32H,6-7,9-10,12,14-19H2,1-4H3/t21?,22?,23?,24?,25?,26-,27?/m0/s1
InChIKeyVDJYMECNUJCDEM-JGYLGJOMSA-N
XLogP4.91
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.18
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine (CID 58457947) is (2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCCCC1NC2C=CCCC2N1.
What is the InChIKey of (2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
The InChIKey is VDJYMECNUJCDEM-JGYLGJOMSA-N. The full InChI is InChI=1S/C28H49ClN4/c1-20(2)26(30-16-7-10-27-31-24-8-5-6-9-25(24)32-27)18-33-17-15-23(28(3,4)19-33)21-11-13-22(29)14-12-21/h5,8,11,13,20-27,30-32H,6-7,9-10,12,14-19H2,1-4H3/t21?,22?,23?,24?,25?,26-,27?/m0/s1.
What are the key properties of (2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?
(2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine has a molecular weight of 477.18 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(2,3,3a,4,5,7a-hexahydro-1H-benzimidazol-2-yl)propyl]-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).