N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride

C12H18ClN3O — CID 42886604

IUPACN-phenyl-1,4-diazepane-1-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccccc1)N1CCCNCC1
InChIInChI=1S/C12H17N3O.ClH/c16-12(14-11-5-2-1-3-6-11)15-9-4-7-13-8-10-15;/h1-3,5-6,13H,4,7-10H2,(H,14,16);1H
InChIKeyKGLVELYAJMJVNI-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.94
Rot. Bonds1

About N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride

N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride (PubChem CID 42886604) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-phenyl-1,4-diazepane-1-carboxamide;hydrochloride
PubChem CID42886604
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC NameN-phenyl-1,4-diazepane-1-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccccc1)N1CCCNCC1
InChIInChI=1S/C12H17N3O.ClH/c16-12(14-11-5-2-1-3-6-11)15-9-4-7-13-8-10-15;/h1-3,5-6,13H,4,7-10H2,(H,14,16);1H
InChIKeyKGLVELYAJMJVNI-UHFFFAOYSA-N
XLogP1.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride
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N-(4-piperazin-1-ylphenyl)pyrrolidine-1-carboxamide
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3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid
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N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide
CID 110811558
4-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 17474266
N-[4-[(4-fluorophenyl)carbamoyl]phenyl]piperazine-1-carboxamide;hydrochloride
CID 158193978
4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811610
4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(phenylcarbamoylamino)phenyl]piperazine-1-carboxamide
CID 55817230
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Frequently Asked Questions

What is the IUPAC name of N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride?
The IUPAC name of N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride (CID 42886604) is N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride?
The canonical SMILES for N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride is Cl.O=C(Nc1ccccc1)N1CCCNCC1.
What is the InChIKey of N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride?
The InChIKey is KGLVELYAJMJVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O.ClH/c16-12(14-11-5-2-1-3-6-11)15-9-4-7-13-8-10-15;/h1-3,5-6,13H,4,7-10H2,(H,14,16);1H.
What are the key properties of N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride?
N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride has a molecular weight of 255.75 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride is sourced from PubChem (CID 42886604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).