1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea

C28H29Cl2N5O3 — CID 69237867

IUPAC1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea
SMILESCOc1ccc2nc(-c3ccccc3OC)cc(-c3cc(NC(=O)NN)ccc3N(CCCl)CCCl)c2c1
InChIInChI=1S/C28H29Cl2N5O3/c1-37-19-8-9-24-22(16-19)21(17-25(33-24)20-5-3-4-6-27(20)38-2)23-15-18(32-28(36)34-31)7-10-26(23)35(13-11-29)14-12-30/h3-10,15-17H,11-14,31H2,1-2H3,(H2,32,34,36)
InChIKeyCVEIALMLSHKMJX-UHFFFAOYSA-N
MW554.48 g/mol
LogP5.87
Rot. Bonds10

About 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea

1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea (PubChem CID 69237867) has the molecular formula C28H29Cl2N5O3 and a molecular weight of 554.48 g/mol. Its IUPAC name is 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea
PubChem CID69237867
Molecular FormulaC28H29Cl2N5O3
Molecular Weight554.48 g/mol
Exact Mass553.16
IUPAC Name1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea
SMILESCOc1ccc2nc(-c3ccccc3OC)cc(-c3cc(NC(=O)NN)ccc3N(CCCl)CCCl)c2c1
InChIInChI=1S/C28H29Cl2N5O3/c1-37-19-8-9-24-22(16-19)21(17-25(33-24)20-5-3-4-6-27(20)38-2)23-15-18(32-28(36)34-31)7-10-26(23)35(13-11-29)14-12-30/h3-10,15-17H,11-14,31H2,1-2H3,(H2,32,34,36)
InChIKeyCVEIALMLSHKMJX-UHFFFAOYSA-N
XLogP5.87
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.48
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]phenyl]urea
CID 69237533
1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2-methylphenyl)quinolin-4-yl]phenyl]urea
CID 69236851
1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(3-methylphenyl)quinolin-4-yl]phenyl]urea
CID 69239233
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea
CID 90682626
N-(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 4150006
6-acetyl-2-(2-hydroxyphenyl)-N-[(4-methoxyphenyl)carbamoyl]quinoline-4-carboxamide
CID 135525412
2-(2,4-dimethoxyphenyl)-N-naphthalen-2-ylquinoline-4-carboxamide
CID 4659976
1-(4-ethoxy-2-phenylquinolin-6-yl)-3-(3-methoxyphenyl)urea
CID 46385044
6-chloro-2-(2-methoxyphenyl)-N-pyridin-4-ylquinoline-4-carboxamide
CID 2965510
N-(2,4-dimethoxyphenyl)-N-[2-(phenylcarbamoylamino)ethyl]acetamide
CID 113061264
1-benzyl-3-[2-(4-chlorophenyl)-4-methoxyquinolin-6-yl]urea
CID 50827654
carbamoyl 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methoxyanilino]-5-methoxyacridine-4-carboxylate
CID 91262311

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea?
The IUPAC name of 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea (CID 69237867) is 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea.
What is the SMILES notation for 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea?
The canonical SMILES for 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea is COc1ccc2nc(-c3ccccc3OC)cc(-c3cc(NC(=O)NN)ccc3N(CCCl)CCCl)c2c1.
What is the InChIKey of 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea?
The InChIKey is CVEIALMLSHKMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O3/c1-37-19-8-9-24-22(16-19)21(17-25(33-24)20-5-3-4-6-27(20)38-2)23-15-18(32-28(36)34-31)7-10-26(23)35(13-11-29)14-12-30/h3-10,15-17H,11-14,31H2,1-2H3,(H2,32,34,36).
What are the key properties of 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea?
1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea has a molecular weight of 554.48 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea is sourced from PubChem (CID 69237867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).