2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid

C20H24N4O3 — CID 69159180

IUPAC2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid
SMILESO=C(O)CC1Cc2ccccc2CCN1C(=O)NCCNc1ccccn1
InChIInChI=1S/C20H24N4O3/c25-19(26)14-17-13-16-6-2-1-5-15(16)8-12-24(17)20(27)23-11-10-22-18-7-3-4-9-21-18/h1-7,9,17H,8,10-14H2,(H,21,22)(H,23,27)(H,25,26)
InChIKeyOBEAKCNKOKPPNF-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.15
Rot. Bonds6

About 2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid

2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid (PubChem CID 69159180) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid
PubChem CID69159180
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid
SMILESO=C(O)CC1Cc2ccccc2CCN1C(=O)NCCNc1ccccn1
InChIInChI=1S/C20H24N4O3/c25-19(26)14-17-13-16-6-2-1-5-15(16)8-12-24(17)20(27)23-11-10-22-18-7-3-4-9-21-18/h1-7,9,17H,8,10-14H2,(H,21,22)(H,23,27)(H,25,26)
InChIKeyOBEAKCNKOKPPNF-UHFFFAOYSA-N
XLogP2.15
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid (CID 69159180) is 2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid is O=C(O)CC1Cc2ccccc2CCN1C(=O)NCCNc1ccccn1.
What is the InChIKey of 2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid?
The InChIKey is OBEAKCNKOKPPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-19(26)14-17-13-16-6-2-1-5-15(16)8-12-24(17)20(27)23-11-10-22-18-7-3-4-9-21-18/h1-7,9,17H,8,10-14H2,(H,21,22)(H,23,27)(H,25,26).
What are the key properties of 2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid?
2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid has a molecular weight of 368.44 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(pyridin-2-ylamino)ethylcarbamoyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 69159180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).