7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C24H30ClN3 — CID 58495658

IUPAC7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(/C=C\C3CCCCC3)nc1)CCNCC2
InChIInChI=1S/C24H30ClN3/c25-23-11-8-20-12-14-26-15-13-22(20)24(23)28-17-19-7-10-21(27-16-19)9-6-18-4-2-1-3-5-18/h6-11,16,18,26,28H,1-5,12-15,17H2/b9-6-
InChIKeyAGPRAHDVBHCBOL-TWGQIWQCSA-N
MW395.98 g/mol
LogP5.63
Rot. Bonds5

About 7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 58495658) has the molecular formula C24H30ClN3 and a molecular weight of 395.98 g/mol. Its IUPAC name is 7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID58495658
Molecular FormulaC24H30ClN3
Molecular Weight395.98 g/mol
Exact Mass395.21
IUPAC Name7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESClc1ccc2c(c1NCc1ccc(/C=C\C3CCCCC3)nc1)CCNCC2
InChIInChI=1S/C24H30ClN3/c25-23-11-8-20-12-14-26-15-13-22(20)24(23)28-17-19-7-10-21(27-16-19)9-6-18-4-2-1-3-5-18/h6-11,16,18,26,28H,1-5,12-15,17H2/b9-6-
InChIKeyAGPRAHDVBHCBOL-TWGQIWQCSA-N
XLogP5.63
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.98
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 58495658) is 7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Clc1ccc2c(c1NCc1ccc(/C=C\C3CCCCC3)nc1)CCNCC2.
What is the InChIKey of 7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is AGPRAHDVBHCBOL-TWGQIWQCSA-N. The full InChI is InChI=1S/C24H30ClN3/c25-23-11-8-20-12-14-26-15-13-22(20)24(23)28-17-19-7-10-21(27-16-19)9-6-18-4-2-1-3-5-18/h6-11,16,18,26,28H,1-5,12-15,17H2/b9-6-.
What are the key properties of 7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 395.98 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[6-[(Z)-2-cyclohexylethenyl]-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 58495658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).