N'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide

C24H29N3O3 — CID 56577605

IUPACN'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide
SMILESCc1ccccc1OCCCN(C)C(=O)CCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C24H29N3O3/c1-20-10-6-7-13-22(20)30-19-9-17-26(2)23(28)14-15-24(29)27(18-8-16-25)21-11-4-3-5-12-21/h3-7,10-13H,8-9,14-15,17-19H2,1-2H3
InChIKeyDHZYXJIXVVYUHB-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.95
Rot. Bonds11

About N'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide (PubChem CID 56577605) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide
PubChem CID56577605
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC NameN'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide
SMILESCc1ccccc1OCCCN(C)C(=O)CCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C24H29N3O3/c1-20-10-6-7-13-22(20)30-19-9-17-26(2)23(28)14-15-24(29)27(18-8-16-25)21-11-4-3-5-12-21/h3-7,10-13H,8-9,14-15,17-19H2,1-2H3
InChIKeyDHZYXJIXVVYUHB-UHFFFAOYSA-N
XLogP3.95
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide
CID 56540043
3-(2-aminophenyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]propanamide;hydrochloride
CID 120609501
N-(2-cyanoethyl)-4-(2-fluorophenoxy)-N-methylbutanamide
CID 60554110
N'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide
CID 56577930
N-(2-cyanoethyl)-N-phenyloctanamide
CID 43085178
N-methyl-N-[2-(2-methylphenoxy)ethyl]pentanamide
CID 86909739
N-(2-cyanoethyl)-4-[2-[2-(2-ethylphenoxy)acetyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 56574815
N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 60675961
N-(2-cyanoethyl)-3-(5-cyano-2-methylphenoxy)-N-methylpropanamide
CID 107658067
N-(2-cyanoethyl)-2-ethoxy-N-phenylbenzamide
CID 24694454
N-methyl-2-[methyl-[3-(2-methylphenoxy)propyl]amino]-N-phenylacetamide
CID 52679743
2-(2-bromophenoxy)-N-(2-cyanoethyl)-N-phenylacetamide
CID 38877607

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide (CID 56577605) is N'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide is Cc1ccccc1OCCCN(C)C(=O)CCC(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide?
The InChIKey is DHZYXJIXVVYUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-20-10-6-7-13-22(20)30-19-9-17-26(2)23(28)14-15-24(29)27(18-8-16-25)21-11-4-3-5-12-21/h3-7,10-13H,8-9,14-15,17-19H2,1-2H3.
What are the key properties of N'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide has a molecular weight of 407.51 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56577605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).