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

C27H27Cl2N5O — CID 69239233

IUPAC1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(3-methylphenyl)quinolin-4-yl]phenyl]urea
SMILESCc1cccc(-c2cc(-c3cc(NC(=O)NN)ccc3N(CCCl)CCCl)c3ccccc3n2)c1
InChIInChI=1S/C27H27Cl2N5O/c1-18-5-4-6-19(15-18)25-17-22(21-7-2-3-8-24(21)32-25)23-16-20(31-27(35)33-30)9-10-26(23)34(13-11-28)14-12-29/h2-10,15-17H,11-14,30H2,1H3,(H2,31,33,35)
InChIKeyYHDOFORCYZGIKX-UHFFFAOYSA-N
MW508.45 g/mol
LogP6.16
Rot. Bonds8

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

1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(3-methylphenyl)quinolin-4-yl]phenyl]urea (PubChem CID 69239233) has the molecular formula C27H27Cl2N5O and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(3-methylphenyl)quinolin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(3-methylphenyl)quinolin-4-yl]phenyl]urea
PubChem CID69239233
Molecular FormulaC27H27Cl2N5O
Molecular Weight508.45 g/mol
Exact Mass507.16
IUPAC Name1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(3-methylphenyl)quinolin-4-yl]phenyl]urea
SMILESCc1cccc(-c2cc(-c3cc(NC(=O)NN)ccc3N(CCCl)CCCl)c3ccccc3n2)c1
InChIInChI=1S/C27H27Cl2N5O/c1-18-5-4-6-19(15-18)25-17-22(21-7-2-3-8-24(21)32-25)23-16-20(31-27(35)33-30)9-10-26(23)34(13-11-28)14-12-29/h2-10,15-17H,11-14,30H2,1H3,(H2,31,33,35)
InChIKeyYHDOFORCYZGIKX-UHFFFAOYSA-N
XLogP6.16
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methylphenyl)quinolin-4-yl]phenyl]urea
CID 69236851
1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]phenyl]urea
CID 69237533
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[2-(3-methylphenyl)quinolin-4-yl]urea
CID 69237876
1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[6-methoxy-2-(2-methoxyphenyl)quinolin-4-yl]phenyl]urea
CID 69237867
(4-chlorophenyl)methanamine;2-(3-methylphenyl)quinoline-4-carboxylic acid
CID 19715573
N-(2-carbamoylphenyl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 2886854
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[4-(3-methoxyanilino)-2-phenylquinolin-6-yl]urea
CID 90682626
2-(3-methylphenyl)-N-(4-phenyldiazenylphenyl)quinoline-4-carboxamide
CID 4657048
2-(3-methylphenyl)-N-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 3596091
2-(3-methylphenyl)-N-(4-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 3663866
2-(3-methylphenyl)-N-(5-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 3595937
2-(3-methylphenyl)-N-pyridin-2-ylquinoline-4-carboxamide
CID 5113014

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(3-methylphenyl)quinolin-4-yl]phenyl]urea?
The IUPAC name of 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(3-methylphenyl)quinolin-4-yl]phenyl]urea (CID 69239233) is 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(3-methylphenyl)quinolin-4-yl]phenyl]urea.
What is the SMILES notation for 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(3-methylphenyl)quinolin-4-yl]phenyl]urea?
The canonical SMILES for 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(3-methylphenyl)quinolin-4-yl]phenyl]urea is Cc1cccc(-c2cc(-c3cc(NC(=O)NN)ccc3N(CCCl)CCCl)c3ccccc3n2)c1.
What is the InChIKey of 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(3-methylphenyl)quinolin-4-yl]phenyl]urea?
The InChIKey is YHDOFORCYZGIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O/c1-18-5-4-6-19(15-18)25-17-22(21-7-2-3-8-24(21)32-25)23-16-20(31-27(35)33-30)9-10-26(23)34(13-11-28)14-12-29/h2-10,15-17H,11-14,30H2,1H3,(H2,31,33,35).
What are the key properties of 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(3-methylphenyl)quinolin-4-yl]phenyl]urea?
1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(3-methylphenyl)quinolin-4-yl]phenyl]urea has a molecular weight of 508.45 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-[bis(2-chloroethyl)amino]-3-[2-(3-methylphenyl)quinolin-4-yl]phenyl]urea is sourced from PubChem (CID 69239233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).