3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine

C18H23N3 — CID 118736624

IUPAC3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine
SMILESCCNc1nc(Cc2ccccc2)cc2c1CCNCC2
InChIInChI=1S/C18H23N3/c1-2-20-18-17-9-11-19-10-8-15(17)13-16(21-18)12-14-6-4-3-5-7-14/h3-7,13,19H,2,8-12H2,1H3,(H,20,21)
InChIKeyONTAWQDMHIOMGP-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.79
Rot. Bonds4

About 3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine

3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine (PubChem CID 118736624) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine.

Molecular Properties

Compound Name3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine
PubChem CID118736624
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine
SMILESCCNc1nc(Cc2ccccc2)cc2c1CCNCC2
InChIInChI=1S/C18H23N3/c1-2-20-18-17-9-11-19-10-8-15(17)13-16(21-18)12-14-6-4-3-5-7-14/h3-7,13,19H,2,8-12H2,1H3,(H,20,21)
InChIKeyONTAWQDMHIOMGP-UHFFFAOYSA-N
XLogP2.79
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
The IUPAC name of 3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine (CID 118736624) is 3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine.
What is the SMILES notation for 3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
The canonical SMILES for 3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine is CCNc1nc(Cc2ccccc2)cc2c1CCNCC2.
What is the InChIKey of 3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
The InChIKey is ONTAWQDMHIOMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-2-20-18-17-9-11-19-10-8-15(17)13-16(21-18)12-14-6-4-3-5-7-14/h3-7,13,19H,2,8-12H2,1H3,(H,20,21).
What are the key properties of 3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine?
3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine has a molecular weight of 281.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-ethyl-6,7,8,9-tetrahydro-5H-pyrido[3,4-d]azepin-1-amine is sourced from PubChem (CID 118736624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).