2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide

C28H40N2O5 — CID 139991920

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CN1CCCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C28H40N2O5/c1-7-21(8-2)29-28(31)18-30-13-9-10-20-16-26(34-5)27(35-6)17-22(20)23(30)14-19-11-12-24(32-3)25(15-19)33-4/h11-12,15-17,21,23H,7-10,13-14,18H2,1-6H3,(H,29,31)
InChIKeyGCAAEWKNAVDDFU-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.56
Rot. Bonds11

About 2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide

2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide (PubChem CID 139991920) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide
PubChem CID139991920
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CN1CCCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C28H40N2O5/c1-7-21(8-2)29-28(31)18-30-13-9-10-20-16-26(34-5)27(35-6)17-22(20)23(30)14-19-11-12-24(32-3)25(15-19)33-4/h11-12,15-17,21,23H,7-10,13-14,18H2,1-6H3,(H,29,31)
InChIKeyGCAAEWKNAVDDFU-UHFFFAOYSA-N
XLogP4.56
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide (CID 139991920) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CN1CCCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide?
The InChIKey is GCAAEWKNAVDDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-7-21(8-2)29-28(31)18-30-13-9-10-20-16-26(34-5)27(35-6)17-22(20)23(30)14-19-11-12-24(32-3)25(15-19)33-4/h11-12,15-17,21,23H,7-10,13-14,18H2,1-6H3,(H,29,31).
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide?
2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide has a molecular weight of 484.64 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 139991920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).