3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

C19H26ClN3O3 — CID 119800542

IUPAC3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCl.NC1C2CCC(C2)C1C(=O)NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C19H25N3O3.ClH/c20-18-13-7-6-12(10-13)17(18)19(24)21-8-3-9-22-14-4-1-2-5-15(14)25-11-16(22)23;/h1-2,4-5,12-13,17-18H,3,6-11,20H2,(H,21,24);1H
InChIKeyUVUJKVRWNRCMGT-UHFFFAOYSA-N
MW379.89 g/mol
LogP1.71
Rot. Bonds5

About 3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (PubChem CID 119800542) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
PubChem CID119800542
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCl.NC1C2CCC(C2)C1C(=O)NCCCN1C(=O)COc2ccccc21
InChIInChI=1S/C19H25N3O3.ClH/c20-18-13-7-6-12(10-13)17(18)19(24)21-8-3-9-22-14-4-1-2-5-15(14)25-11-16(22)23;/h1-2,4-5,12-13,17-18H,3,6-11,20H2,(H,21,24);1H
InChIKeyUVUJKVRWNRCMGT-UHFFFAOYSA-N
XLogP1.71
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxamide;hydrochloride
CID 119333239
N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-2-carboxamide
CID 119333214
2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
CID 119800548
N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]cyclobutanecarboxamide
CID 110729830
3-amino-2-methyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-phenylpropanamide;hydrochloride
CID 119800546
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
CID 119800555
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-[3-oxo-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]propyl]benzoic acid
CID 119186371
N-(3-cyclopentylpropyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 38857092
4-[3-(4-aminopiperidin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 46930439
3-amino-N-[4-(N-methylanilino)butyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119861966
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (CID 119800542) is 3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is Cl.NC1C2CCC(C2)C1C(=O)NCCCN1C(=O)COc2ccccc21.
What is the InChIKey of 3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The InChIKey is UVUJKVRWNRCMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.ClH/c20-18-13-7-6-12(10-13)17(18)19(24)21-8-3-9-22-14-4-1-2-5-15(14)25-11-16(22)23;/h1-2,4-5,12-13,17-18H,3,6-11,20H2,(H,21,24);1H.
What are the key properties of 3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride has a molecular weight of 379.89 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is sourced from PubChem (CID 119800542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).