N-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide

C23H31N3O2 — CID 86967276

IUPACN-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide
SMILESCCCN1CCCN(C(=O)Nc2ccc(OCc3ccccc3)cc2C)CC1
InChIInChI=1S/C23H31N3O2/c1-3-12-25-13-7-14-26(16-15-25)23(27)24-22-11-10-21(17-19(22)2)28-18-20-8-5-4-6-9-20/h4-6,8-11,17H,3,7,12-16,18H2,1-2H3,(H,24,27)
InChIKeyPIACKLTZWLSWLE-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.52
Rot. Bonds6

About N-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide

N-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide (PubChem CID 86967276) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide
PubChem CID86967276
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC NameN-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide
SMILESCCCN1CCCN(C(=O)Nc2ccc(OCc3ccccc3)cc2C)CC1
InChIInChI=1S/C23H31N3O2/c1-3-12-25-13-7-14-26(16-15-25)23(27)24-22-11-10-21(17-19(22)2)28-18-20-8-5-4-6-9-20/h4-6,8-11,17H,3,7,12-16,18H2,1-2H3,(H,24,27)
InChIKeyPIACKLTZWLSWLE-UHFFFAOYSA-N
XLogP4.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methyl-4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 3046011
N-(4-methyl-2-phenylmethoxyphenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 52667395
N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide
CID 47090396
N-phenyl-4-propylpiperazine-1-carboxamide
CID 17383007
(3R)-3-hydroxy-N-[2-methyl-4-[(3-methylphenyl)methoxy]phenyl]pyrrolidine-1-carboxamide
CID 111431674
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxy-2-methylphenyl)-1,4-diazepane-1-carboxamide
CID 3341231
N-(2-tert-butylphenyl)-4-propylpiperazine-1-carboxamide
CID 113103174
4-acetyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 108988713
N-(4-chloro-2-methylphenyl)-4-[2-(4-chlorophenyl)ethyl]piperazine-1-carboxamide
CID 113109916
1-(2-hydroxyethyl)-3-(2-methyl-4-phenylmethoxyphenyl)urea
CID 111424849
N-(2,5-dimethylphenyl)-4-(2-phenylethyl)piperazine-1-carboxamide
CID 6470753
N-(2-methyl-4-phenylmethoxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carboxamide
CID 86967284

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide (CID 86967276) is N-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide is CCCN1CCCN(C(=O)Nc2ccc(OCc3ccccc3)cc2C)CC1.
What is the InChIKey of N-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is PIACKLTZWLSWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-12-25-13-7-14-26(16-15-25)23(27)24-22-11-10-21(17-19(22)2)28-18-20-8-5-4-6-9-20/h4-6,8-11,17H,3,7,12-16,18H2,1-2H3,(H,24,27).
What are the key properties of N-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide?
N-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-phenylmethoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86967276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).