(4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium

C18H21N6O3+ — CID 174836977

IUPAC(4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium
SMILESCC(C)(C)OC(=O)Nc1cc(N)ccc1N=[N+]=NC(=O)c1ccc(N)cc1
InChIInChI=1S/C18H20N6O3/c1-18(2,3)27-17(26)21-15-10-13(20)8-9-14(15)22-24-23-16(25)11-4-6-12(19)7-5-11/h4-10H,1-3H3,(H4,19,20,21,25,26)/p+1
InChIKeyKXWHAHBYDUUASZ-UHFFFAOYSA-O
MW369.41 g/mol
LogP3.64
Rot. Bonds3

About (4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium

(4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium (PubChem CID 174836977) has the molecular formula C18H21N6O3+ and a molecular weight of 369.41 g/mol. Its IUPAC name is (4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium.

Molecular Properties

Compound Name(4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium
PubChem CID174836977
Molecular FormulaC18H21N6O3+
Molecular Weight369.41 g/mol
Exact Mass369.17
IUPAC Name(4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium
SMILESCC(C)(C)OC(=O)Nc1cc(N)ccc1N=[N+]=NC(=O)c1ccc(N)cc1
InChIInChI=1S/C18H20N6O3/c1-18(2,3)27-17(26)21-15-10-13(20)8-9-14(15)22-24-23-16(25)11-4-6-12(19)7-5-11/h4-10H,1-3H3,(H4,19,20,21,25,26)/p+1
InChIKeyKXWHAHBYDUUASZ-UHFFFAOYSA-O
XLogP3.64
TPSA146.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium with MolForge

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Related Compounds

tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-[5-amino-2-(4-aminophenyl)phenyl]carbamate
CID 68786363
tert-butyl N-(5-amino-2-phenylphenyl)carbamate
CID 68789510
tert-butyl N-[5-amino-2-(2-methylbutan-2-yl)phenyl]carbamate
CID 126755429
tert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate
CID 159916711
tert-butyl N-(5-amino-3-chloro-2-methylphenyl)carbamate
CID 172602283
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
CID 159167301
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
tert-butyl N-[3-amino-5-(4-aminophenyl)phenyl]carbamate
CID 68784282
tert-butyl N-[4-[2-(4-aminophenyl)ethynyl]phenyl]carbamate
CID 59266671

Frequently Asked Questions

What is the IUPAC name of (4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium?
The IUPAC name of (4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium (CID 174836977) is (4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium.
What is the SMILES notation for (4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium?
The canonical SMILES for (4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium is CC(C)(C)OC(=O)Nc1cc(N)ccc1N=[N+]=NC(=O)c1ccc(N)cc1.
What is the InChIKey of (4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium?
The InChIKey is KXWHAHBYDUUASZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N6O3/c1-18(2,3)27-17(26)21-15-10-13(20)8-9-14(15)22-24-23-16(25)11-4-6-12(19)7-5-11/h4-10H,1-3H3,(H4,19,20,21,25,26)/p+1.
What are the key properties of (4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium?
(4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium has a molecular weight of 369.41 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium is sourced from PubChem (CID 174836977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).