2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide

C28H37N3O — CID 131969153

IUPAC2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide
SMILESC=Cc1ccc(C2=CC=C3C=C(C(=O)N(CCC)CCC)CC(N)=NC3C2)cc1CCC
InChIInChI=1S/C28H37N3O/c1-5-9-21-16-22(11-10-20(21)8-4)23-12-13-24-17-25(19-27(29)30-26(24)18-23)28(32)31(14-6-2)15-7-3/h8,10-13,16-17,26H,4-7,9,14-15,18-19H2,1-3H3,(H2,29,30)
InChIKeyUGCCQFALVDRTJM-UHFFFAOYSA-N
MW431.62 g/mol
LogP5.70
Rot. Bonds9

About 2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide

2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide (PubChem CID 131969153) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is 2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide
PubChem CID131969153
Molecular FormulaC28H37N3O
Molecular Weight431.62 g/mol
Exact Mass431.29
IUPAC Name2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide
SMILESC=Cc1ccc(C2=CC=C3C=C(C(=O)N(CCC)CCC)CC(N)=NC3C2)cc1CCC
InChIInChI=1S/C28H37N3O/c1-5-9-21-16-22(11-10-20(21)8-4)23-12-13-24-17-25(19-27(29)30-26(24)18-23)28(32)31(14-6-2)15-7-3/h8,10-13,16-17,26H,4-7,9,14-15,18-19H2,1-3H3,(H2,29,30)
InChIKeyUGCCQFALVDRTJM-UHFFFAOYSA-N
XLogP5.70
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide (CID 131969153) is 2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide is C=Cc1ccc(C2=CC=C3C=C(C(=O)N(CCC)CCC)CC(N)=NC3C2)cc1CCC.
What is the InChIKey of 2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide?
The InChIKey is UGCCQFALVDRTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O/c1-5-9-21-16-22(11-10-20(21)8-4)23-12-13-24-17-25(19-27(29)30-26(24)18-23)28(32)31(14-6-2)15-7-3/h8,10-13,16-17,26H,4-7,9,14-15,18-19H2,1-3H3,(H2,29,30).
What are the key properties of 2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide?
2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide has a molecular weight of 431.62 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(4-ethenyl-3-propylphenyl)-N,N-dipropyl-9,9a-dihydro-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 131969153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).