N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide

C17H20N4O — CID 118068179

IUPACN-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCN(c2cccnc2)CC1
InChIInChI=1S/C17H20N4O/c22-17(19-15-6-2-1-3-7-15)21-11-5-10-20(12-13-21)16-8-4-9-18-14-16/h1-4,6-9,14H,5,10-13H2,(H,19,22)
InChIKeyIUDDHOLKHFRGEQ-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.83
Rot. Bonds2

About N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide

N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide (PubChem CID 118068179) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide
PubChem CID118068179
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC NameN-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCN(c2cccnc2)CC1
InChIInChI=1S/C17H20N4O/c22-17(19-15-6-2-1-3-7-15)21-11-5-10-20(12-13-21)16-8-4-9-18-14-16/h1-4,6-9,14H,5,10-13H2,(H,19,22)
InChIKeyIUDDHOLKHFRGEQ-UHFFFAOYSA-N
XLogP2.83
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
CID 138988698
4-pyridin-2-yl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 18101774
4-[4-(2-fluorophenyl)phenyl]-N-pyridin-3-ylpiperazine-1-carboxamide
CID 138674290
4-formyl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 110706402
4-methyl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 3370606
4-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-pyridin-3-yl-1,4-diazepane-1-carboxamide
CID 71992611
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-4-pyridin-3-ylpiperazine-1-carboxamide
CID 125444699
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpiperazine-1-carboxamide
CID 108989553
N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 735809
N-phenyl-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921957
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 11552354
N-phenyl-4-[(2-pyridin-3-ylphenyl)methyl]piperazine-1-carboxamide
CID 134802336

Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide (CID 118068179) is N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide is O=C(Nc1ccccc1)N1CCCN(c2cccnc2)CC1.
What is the InChIKey of N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide?
The InChIKey is IUDDHOLKHFRGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c22-17(19-15-6-2-1-3-7-15)21-11-5-10-20(12-13-21)16-8-4-9-18-14-16/h1-4,6-9,14H,5,10-13H2,(H,19,22).
What are the key properties of N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide?
N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide has a molecular weight of 296.37 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 118068179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).