N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide

C30H27N3O3 — CID 56505801

IUPACN'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C30H27N3O3/c31-20-9-21-33(24-13-5-2-6-14-24)28(36)19-18-27(35)32-30(23-11-3-1-4-12-23)29-25-15-8-7-10-22(25)16-17-26(29)34/h1-8,10-17,30,34H,9,18-19,21H2,(H,32,35)
InChIKeyRSORVTPEAJJYQH-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.48
Rot. Bonds9

About N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide (PubChem CID 56505801) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide
PubChem CID56505801
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC NameN'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12)c1ccccc1
InChIInChI=1S/C30H27N3O3/c31-20-9-21-33(24-13-5-2-6-14-24)28(36)19-18-27(35)32-30(23-11-3-1-4-12-23)29-25-15-8-7-10-22(25)16-17-26(29)34/h1-8,10-17,30,34H,9,18-19,21H2,(H,32,35)
InChIKeyRSORVTPEAJJYQH-UHFFFAOYSA-N
XLogP5.48
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide (CID 56505801) is N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide?
The InChIKey is RSORVTPEAJJYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3/c31-20-9-21-33(24-13-5-2-6-14-24)28(36)19-18-27(35)32-30(23-11-3-1-4-12-23)29-25-15-8-7-10-22(25)16-17-26(29)34/h1-8,10-17,30,34H,9,18-19,21H2,(H,32,35).
What are the key properties of N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide has a molecular weight of 477.56 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56505801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).