N-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide

C18H27ClN2O — CID 71072891

IUPACN-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCCc1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C18H27ClN2O/c1-18(2,3)17(22)21-10-4-5-15-14-9-12-20-11-8-13(14)6-7-16(15)19/h6-7,20H,4-5,8-12H2,1-3H3,(H,21,22)
InChIKeyYYRIQGVDSDJSSY-UHFFFAOYSA-N
MW322.88 g/mol
LogP3.12
Rot. Bonds4

About N-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide

N-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide (PubChem CID 71072891) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is N-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide
PubChem CID71072891
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC NameN-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCCc1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C18H27ClN2O/c1-18(2,3)17(22)21-10-4-5-15-14-9-12-20-11-8-13(14)6-7-16(15)19/h6-7,20H,4-5,8-12H2,1-3H3,(H,21,22)
InChIKeyYYRIQGVDSDJSSY-UHFFFAOYSA-N
XLogP3.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide (CID 71072891) is N-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCCc1c(Cl)ccc2c1CCNCC2.
What is the InChIKey of N-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide?
The InChIKey is YYRIQGVDSDJSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O/c1-18(2,3)17(22)21-10-4-5-15-14-9-12-20-11-8-13(14)6-7-16(15)19/h6-7,20H,4-5,8-12H2,1-3H3,(H,21,22).
What are the key properties of N-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide?
N-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide has a molecular weight of 322.88 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 71072891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).