3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide

C24H31Cl2N5O3 — CID 53319324

IUPAC3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(Nc1ccc(N(CCCl)CCCl)cc1)Nc1cccc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C24H31Cl2N5O3/c25-8-11-31(12-9-26)22-6-4-20(5-7-22)28-24(33)29-21-3-1-2-19(18-21)23(32)27-10-13-30-14-16-34-17-15-30/h1-7,18H,8-17H2,(H,27,32)(H2,28,29,33)
InChIKeyNCFZXRRKXFMXMI-UHFFFAOYSA-N
MW508.45 g/mol
LogP3.68
Rot. Bonds11

About 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide

3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 53319324) has the molecular formula C24H31Cl2N5O3 and a molecular weight of 508.45 g/mol. Its IUPAC name is 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID53319324
Molecular FormulaC24H31Cl2N5O3
Molecular Weight508.45 g/mol
Exact Mass507.18
IUPAC Name3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(Nc1ccc(N(CCCl)CCCl)cc1)Nc1cccc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C24H31Cl2N5O3/c25-8-11-31(12-9-26)22-6-4-20(5-7-22)28-24(33)29-21-3-1-2-19(18-21)23(32)27-10-13-30-14-16-34-17-15-30/h1-7,18H,8-17H2,(H,27,32)(H2,28,29,33)
InChIKeyNCFZXRRKXFMXMI-UHFFFAOYSA-N
XLogP3.68
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-N-(3-acetylphenyl)-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109053343
3-(2-methylpropanoylamino)-N-(2-morpholin-4-ylethyl)benzamide
CID 4051447
3-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 669179
3-bromo-N-(2-morpholin-4-ylethyl)benzamide
CID 669309
3-acetamido-N-(3-morpholin-4-ylpropyl)benzamide
CID 51162231
3-fluoro-N-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]benzamide
CID 48581644
3-acetamido-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 110752365
3-(ethylsulfonylamino)-N-(2-morpholin-4-ylethyl)benzamide
CID 100786193
3-[(4-methylphenyl)sulfonylamino]-N-(2-morpholin-4-ylethyl)benzamide
CID 4157842
4-[(4-chlorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 48581606
3-ethoxy-N-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]benzamide
CID 48581819
3-[2-(dimethylamino)ethylsulfamoyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 109063961

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide (CID 53319324) is 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide is O=C(Nc1ccc(N(CCCl)CCCl)cc1)Nc1cccc(C(=O)NCCN2CCOCC2)c1.
What is the InChIKey of 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is NCFZXRRKXFMXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N5O3/c25-8-11-31(12-9-26)22-6-4-20(5-7-22)28-24(33)29-21-3-1-2-19(18-21)23(32)27-10-13-30-14-16-34-17-15-30/h1-7,18H,8-17H2,(H,27,32)(H2,28,29,33).
What are the key properties of 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide?
3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 508.45 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 53319324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).