N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide

C16H25N3O2 — CID 47090396

IUPACN-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide
SMILESCCCN1CCCN(C(=O)Nc2cccc(OC)c2)CC1
InChIInChI=1S/C16H25N3O2/c1-3-8-18-9-5-10-19(12-11-18)16(20)17-14-6-4-7-15(13-14)21-2/h4,6-7,13H,3,5,8-12H2,1-2H3,(H,17,20)
InChIKeyYTBLDYVXVZINOE-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.64
Rot. Bonds4

About N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide

N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide (PubChem CID 47090396) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide
PubChem CID47090396
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide
SMILESCCCN1CCCN(C(=O)Nc2cccc(OC)c2)CC1
InChIInChI=1S/C16H25N3O2/c1-3-8-18-9-5-10-19(12-11-18)16(20)17-14-6-4-7-15(13-14)21-2/h4,6-7,13H,3,5,8-12H2,1-2H3,(H,17,20)
InChIKeyYTBLDYVXVZINOE-UHFFFAOYSA-N
XLogP2.64
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methoxyphenyl)-4-(4-methylpentyl)piperazine-1-carboxamide
CID 59413874
4-[(2R)-2-hydroxypropyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 95145813
2-(3-methoxyphenyl)-1-(4-propyl-1,4-diazepan-1-yl)ethanone
CID 56822423
4-[2-(2-ethylimidazol-1-yl)ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 90561852
N-phenyl-4-propylpiperazine-1-carboxamide
CID 17383007
4-tert-butyl-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113110333
N-(3-methoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 6469276
N-(3-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 61321561
N-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide
CID 138386527
4-[2-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113109366
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986
4-[2-(2-ethylimidazo[4,5-b]pyridin-3-yl)ethyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 46389546

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide (CID 47090396) is N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide is CCCN1CCCN(C(=O)Nc2cccc(OC)c2)CC1.
What is the InChIKey of N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is YTBLDYVXVZINOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-8-18-9-5-10-19(12-11-18)16(20)17-14-6-4-7-15(13-14)21-2/h4,6-7,13H,3,5,8-12H2,1-2H3,(H,17,20).
What are the key properties of N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide?
N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 291.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-4-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 47090396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).