2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid

C25H29N3O3 — CID 50943463

IUPAC2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)O)cc3)cc2N=C(N)C1
InChIInChI=1S/C25H29N3O3/c1-3-11-28(12-4-2)25(31)21-14-20-10-9-19(15-22(20)27-23(26)16-21)18-7-5-17(6-8-18)13-24(29)30/h5-10,14-15H,3-4,11-13,16H2,1-2H3,(H2,26,27)(H,29,30)
InChIKeyGCGZRGOKZNTRJU-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.41
Rot. Bonds8

About 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid

2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid (PubChem CID 50943463) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
PubChem CID50943463
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)O)cc3)cc2N=C(N)C1
InChIInChI=1S/C25H29N3O3/c1-3-11-28(12-4-2)25(31)21-14-20-10-9-19(15-22(20)27-23(26)16-21)18-7-5-17(6-8-18)13-24(29)30/h5-10,14-15H,3-4,11-13,16H2,1-2H3,(H2,26,27)(H,29,30)
InChIKeyGCGZRGOKZNTRJU-UHFFFAOYSA-N
XLogP4.41
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid (CID 50943463) is 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)O)cc3)cc2N=C(N)C1.
What is the InChIKey of 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid?
The InChIKey is GCGZRGOKZNTRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-11-28(12-4-2)25(31)21-14-20-10-9-19(15-22(20)27-23(26)16-21)18-7-5-17(6-8-18)13-24(29)30/h5-10,14-15H,3-4,11-13,16H2,1-2H3,(H2,26,27)(H,29,30).
What are the key properties of 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid?
2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid has a molecular weight of 419.53 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid is sourced from PubChem (CID 50943463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).