N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

C20H22N4O2 — CID 72865183

IUPACN-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESO=C(NCCCn1nnc2ccccc21)C1CCOc2ccccc2C1
InChIInChI=1S/C20H22N4O2/c25-20(16-10-13-26-19-9-4-1-6-15(19)14-16)21-11-5-12-24-18-8-3-2-7-17(18)22-23-24/h1-4,6-9,16H,5,10-14H2,(H,21,25)
InChIKeyQPZAAACFRAPOJX-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.58
Rot. Bonds5

About N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (PubChem CID 72865183) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
PubChem CID72865183
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
SMILESO=C(NCCCn1nnc2ccccc21)C1CCOc2ccccc2C1
InChIInChI=1S/C20H22N4O2/c25-20(16-10-13-26-19-9-4-1-6-15(19)14-16)21-11-5-12-24-18-8-3-2-7-17(18)22-23-24/h1-4,6-9,16H,5,10-14H2,(H,21,25)
InChIKeyQPZAAACFRAPOJX-UHFFFAOYSA-N
XLogP2.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(benzotriazol-1-yl)propyl]pyrazolidine-3-carboxamide
CID 74546278
N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72868502
(4S)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446027
(4R)-N-[3-(1H-imidazol-2-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97446028
N-[3-(1-methylbenzimidazol-2-yl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 56792618
(4S)-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97276904
(4R)-N-[2-(2-methylpropylsulfonyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97270559
(4S)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97434258
(3S)-N-[3-(benzotriazol-1-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 97204734
(4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97272787
(4R)-N-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97284500
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 72859704

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (CID 72865183) is N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is O=C(NCCCn1nnc2ccccc21)C1CCOc2ccccc2C1.
What is the InChIKey of N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
The InChIKey is QPZAAACFRAPOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-20(16-10-13-26-19-9-4-1-6-15(19)14-16)21-11-5-12-24-18-8-3-2-7-17(18)22-23-24/h1-4,6-9,16H,5,10-14H2,(H,21,25).
What are the key properties of N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide?
N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 72865183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).