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

C32H35N3O3 — CID 67087615

IUPACbenzyl 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1
InChIInChI=1S/C32H35N3O3/c1-3-16-35(17-4-2)32(37)28-19-27-15-14-26(20-29(27)34-30(33)21-28)25-12-10-23(11-13-25)18-31(36)38-22-24-8-6-5-7-9-24/h5-15,19-20H,3-4,16-18,21-22H2,1-2H3,(H2,33,34)
InChIKeyMIJKMNOTGSOXDU-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.06
Rot. Bonds10

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

benzyl 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetate (PubChem CID 67087615) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is benzyl 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetate
PubChem CID67087615
Molecular FormulaC32H35N3O3
Molecular Weight509.65 g/mol
Exact Mass509.27
IUPAC Namebenzyl 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1
InChIInChI=1S/C32H35N3O3/c1-3-16-35(17-4-2)32(37)28-19-27-15-14-26(20-29(27)34-30(33)21-28)25-12-10-23(11-13-25)18-31(36)38-22-24-8-6-5-7-9-24/h5-15,19-20H,3-4,16-18,21-22H2,1-2H3,(H2,33,34)
InChIKeyMIJKMNOTGSOXDU-UHFFFAOYSA-N
XLogP6.06
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetate?
The IUPAC name of benzyl 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetate (CID 67087615) is benzyl 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetate.
What is the SMILES notation for benzyl 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetate?
The canonical SMILES for benzyl 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OCc4ccccc4)cc3)cc2N=C(N)C1.
What is the InChIKey of benzyl 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetate?
The InChIKey is MIJKMNOTGSOXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-3-16-35(17-4-2)32(37)28-19-27-15-14-26(20-29(27)34-30(33)21-28)25-12-10-23(11-13-25)18-31(36)38-22-24-8-6-5-7-9-24/h5-15,19-20H,3-4,16-18,21-22H2,1-2H3,(H2,33,34).
What are the key properties of benzyl 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetate?
benzyl 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetate has a molecular weight of 509.65 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetate is sourced from PubChem (CID 67087615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).