[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea

C18H17N5O3 — CID 133436481

IUPAC[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea
SMILESCc1cc(NCc2ccc(NC(N)=O)cc2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C18H17N5O3/c1-11-9-15(14-3-2-4-16(23(25)26)17(14)21-11)20-10-12-5-7-13(8-6-12)22-18(19)24/h2-9H,10H2,1H3,(H,20,21)(H3,19,22,24)
InChIKeyZYPMTLNOGNAYTB-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.55
Rot. Bonds5

About [4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea

[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea (PubChem CID 133436481) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is [4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea.

Molecular Properties

Compound Name[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea
PubChem CID133436481
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea
SMILESCc1cc(NCc2ccc(NC(N)=O)cc2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C18H17N5O3/c1-11-9-15(14-3-2-4-16(23(25)26)17(14)21-11)20-10-12-5-7-13(8-6-12)22-18(19)24/h2-9H,10H2,1H3,(H,20,21)(H3,19,22,24)
InChIKeyZYPMTLNOGNAYTB-UHFFFAOYSA-N
XLogP3.55
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
CID 133437017
2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436329
N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 133436851
1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 133436361
N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436706
2-methyl-4-[(4-methylphenyl)methylamino]quinoline-8-carboxamide
CID 122185951
N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide
CID 133437263
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436778
1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 133436664
[4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea
CID 133478977
2-methyl-8-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]quinolin-4-amine
CID 133436604
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436805

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea?
The IUPAC name of [4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea (CID 133436481) is [4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea.
What is the SMILES notation for [4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea?
The canonical SMILES for [4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea is Cc1cc(NCc2ccc(NC(N)=O)cc2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of [4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea?
The InChIKey is ZYPMTLNOGNAYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-11-9-15(14-3-2-4-16(23(25)26)17(14)21-11)20-10-12-5-7-13(8-6-12)22-18(19)24/h2-9H,10H2,1H3,(H,20,21)(H3,19,22,24).
What are the key properties of [4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea?
[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea has a molecular weight of 351.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea is sourced from PubChem (CID 133436481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).