N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide

C16H21N5O — CID 72939718

IUPACN-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)Nc2ccc(-n3ccnc3)cc2)CC1
InChIInChI=1S/C16H21N5O/c1-19-8-2-9-20(12-11-19)16(22)18-14-3-5-15(6-4-14)21-10-7-17-13-21/h3-7,10,13H,2,8-9,11-12H2,1H3,(H,18,22)
InChIKeyNCRDLIJZRGCYBT-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.04
Rot. Bonds2

About N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide

N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide (PubChem CID 72939718) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide
PubChem CID72939718
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)Nc2ccc(-n3ccnc3)cc2)CC1
InChIInChI=1S/C16H21N5O/c1-19-8-2-9-20(12-11-19)16(22)18-14-3-5-15(6-4-14)21-10-7-17-13-21/h3-7,10,13H,2,8-9,11-12H2,1H3,(H,18,22)
InChIKeyNCRDLIJZRGCYBT-UHFFFAOYSA-N
XLogP2.04
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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azetidin-1-yl-(4-imidazol-1-ylphenyl)methanone
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4-methyl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 3370606
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpiperazine-1-carboxamide
CID 108989553
N-(4-acetylphenyl)-4-methylpiperazine-1-carboxamide
CID 47127479
2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193508
N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68996350
azepan-1-yl-(4-imidazol-1-ylphenyl)methanone
CID 110464231
(4aS,7aR)-N-(4-imidazol-1-ylphenyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
CID 72866559
N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 75518465
1-(4-chlorophenyl)-3-(4-imidazol-1-ylphenyl)urea
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CID 110470971

Frequently Asked Questions

What is the IUPAC name of N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide (CID 72939718) is N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide is CN1CCCN(C(=O)Nc2ccc(-n3ccnc3)cc2)CC1.
What is the InChIKey of N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is NCRDLIJZRGCYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-19-8-2-9-20(12-11-19)16(22)18-14-3-5-15(6-4-14)21-10-7-17-13-21/h3-7,10,13H,2,8-9,11-12H2,1H3,(H,18,22).
What are the key properties of N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide?
N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 299.38 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylphenyl)-4-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 72939718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).