1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea

C20H20ClN5O4 — CID 44544373

IUPAC1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H20ClN5O4/c1-30-19-12-14(26(28)29)4-6-17(19)25-20(27)24-9-2-8-22-16-7-10-23-18-11-13(21)3-5-15(16)18/h3-7,10-12H,2,8-9H2,1H3,(H,22,23)(H2,24,25,27)
InChIKeyRDEFCMFVCFFIFR-UHFFFAOYSA-N
MW429.86 g/mol
LogP4.43
Rot. Bonds8

About 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea

1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea (PubChem CID 44544373) has the molecular formula C20H20ClN5O4 and a molecular weight of 429.86 g/mol. Its IUPAC name is 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea
PubChem CID44544373
Molecular FormulaC20H20ClN5O4
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H20ClN5O4/c1-30-19-12-14(26(28)29)4-6-17(19)25-20(27)24-9-2-8-22-16-7-10-23-18-11-13(21)3-5-15(16)18/h3-7,10-12H,2,8-9H2,1H3,(H,22,23)(H2,24,25,27)
InChIKeyRDEFCMFVCFFIFR-UHFFFAOYSA-N
XLogP4.43
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488
4-[(7-chloroquinolin-4-yl)amino]butyl nitrate
CID 54051305
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]butanamide
CID 42743564
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetamide
CID 100798529
1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea
CID 44544468
2-(4-chloro-2-fluoroanilino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 4786705
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide
CID 100800020
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125048226
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 100791462
(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 66556004

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea?
The IUPAC name of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea (CID 44544373) is 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea.
What is the SMILES notation for 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea?
The canonical SMILES for 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea is COc1cc([N+](=O)[O-])ccc1NC(=O)NCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea?
The InChIKey is RDEFCMFVCFFIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O4/c1-30-19-12-14(26(28)29)4-6-17(19)25-20(27)24-9-2-8-22-16-7-10-23-18-11-13(21)3-5-15(16)18/h3-7,10-12H,2,8-9H2,1H3,(H,22,23)(H2,24,25,27).
What are the key properties of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea?
1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea has a molecular weight of 429.86 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(2-methoxy-4-nitrophenyl)urea is sourced from PubChem (CID 44544373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).