N-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate

C21H20N5O4- — CID 57352309

IUPACN-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate
SMILESCCN(C(=O)[O-])c1cc(NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C21H21N5O4/c1-2-25(21(27)28)17-13-16(19(26(29)30)20(22)24-17)23-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18H,2H2,1H3,(H,27,28)(H3,22,23,24)/p-1
InChIKeyBJBSKRUZSGUXAJ-UHFFFAOYSA-M
MW406.42 g/mol
LogP2.94
Rot. Bonds7

About N-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate

N-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate (PubChem CID 57352309) has the molecular formula C21H20N5O4- and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate.

Molecular Properties

Compound NameN-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate
PubChem CID57352309
Molecular FormulaC21H20N5O4-
Molecular Weight406.42 g/mol
Exact Mass406.15
IUPAC NameN-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate
SMILESCCN(C(=O)[O-])c1cc(NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C21H21N5O4/c1-2-25(21(27)28)17-13-16(19(26(29)30)20(22)24-17)23-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18H,2H2,1H3,(H,27,28)(H3,22,23,24)/p-1
InChIKeyBJBSKRUZSGUXAJ-UHFFFAOYSA-M
XLogP2.94
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5,6-diamino-4-(benzhydrylamino)-2-pyridinyl]-N-ethylcarbamate
CID 57349583
[6-amino-4-(4-chloroanilino)-5-nitro-2-pyridinyl]-ethylcarbamic acid
CID 57375744
ethyl N-[6-amino-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
CID 5270473
ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate
CID 59312488
[6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate
CID 67834606
[6-amino-5-nitro-4-[(1-oxo-1-phenylpropan-2-yl)amino]-2-pyridinyl] carbamate
CID 67834527
ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
CID 92529419
[6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid
CID 70358675
ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine
CID 160966999
ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate
CID 86614485
6-methylsulfonyl-3-nitro-4-(1-phenylethyl)pyridin-2-amine
CID 174961857
N-benzhydryl-2-methoxy-5-nitroaniline
CID 2489016

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate?
The IUPAC name of N-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate (CID 57352309) is N-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate.
What is the SMILES notation for N-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate?
The canonical SMILES for N-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate is CCN(C(=O)[O-])c1cc(NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of N-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate?
The InChIKey is BJBSKRUZSGUXAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N5O4/c1-2-25(21(27)28)17-13-16(19(26(29)30)20(22)24-17)23-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18H,2H2,1H3,(H,27,28)(H3,22,23,24)/p-1.
What are the key properties of N-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate?
N-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate has a molecular weight of 406.42 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-4-(benzhydrylamino)-5-nitro-2-pyridinyl]-N-ethylcarbamate is sourced from PubChem (CID 57352309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).