N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C27H26N4O4 — CID 168893255

IUPACN-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESNCc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
InChIInChI=1S/C27H26N4O4/c28-14-17-3-8-21(9-4-17)29-26(33)19-5-1-18(2-6-19)15-31(22-10-11-22)27(34)20-7-12-23-24(13-20)35-16-25(32)30-23/h1-9,12-13,22H,10-11,14-16,28H2,(H,29,33)(H,30,32)
InChIKeyBTNOXNSVRJGONA-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.53
Rot. Bonds7

About N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 168893255) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID168893255
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC NameN-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESNCc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1
InChIInChI=1S/C27H26N4O4/c28-14-17-3-8-21(9-4-17)29-26(33)19-5-1-18(2-6-19)15-31(22-10-11-22)27(34)20-7-12-23-24(13-20)35-16-25(32)30-23/h1-9,12-13,22H,10-11,14-16,28H2,(H,29,33)(H,30,32)
InChIKeyBTNOXNSVRJGONA-UHFFFAOYSA-N
XLogP3.53
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide with MolForge

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Related Compounds

N-[[4-[[4-[[4-(2-aminoethyl)phenyl]carbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893217
4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoic acid
CID 156587154
N-[[4-[(4-aminooxyphenyl)carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893124
N-[[4-[[4-[3-(2-aminoethoxy)propylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 178019435
tert-butyl 4-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]benzoate
CID 156587155
N-cyclopropyl-N-[[4-[[4-(6-hydroxyhexylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893167
N-[[4-[[3-(4-aminobutylcarbamoyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893227
N-[[4-[[4-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]ethenyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;ethane
CID 168893245
N-[[4-[[3-(6-aminohexyl)isoquinolin-7-yl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 178019466
N-cyclopropyl-N-[[4-[[4-[[(2S)-2,6-diaminohexanoyl]amino]phenyl]carbamoyl]phenyl]methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175904532
N-[[4-[[4-[5-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]pentylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 168893186
N-cyclopropyl-3-oxo-N-[[4-(penta-2,4-dien-2-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-carboxamide
CID 174078357

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 168893255) is N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is NCc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)cc1.
What is the InChIKey of N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is BTNOXNSVRJGONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c28-14-17-3-8-21(9-4-17)29-26(33)19-5-1-18(2-6-19)15-31(22-10-11-22)27(34)20-7-12-23-24(13-20)35-16-25(32)30-23/h1-9,12-13,22H,10-11,14-16,28H2,(H,29,33)(H,30,32).
What are the key properties of N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 168893255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).