1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea

C20H25ClN4O2 — CID 69271293

IUPAC1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)NCCN(NCc2ccccc2Cl)C(C)=O)cc1
InChIInChI=1S/C20H25ClN4O2/c1-3-16-8-10-18(11-9-16)24-20(27)22-12-13-25(15(2)26)23-14-17-6-4-5-7-19(17)21/h4-11,23H,3,12-14H2,1-2H3,(H2,22,24,27)
InChIKeyCXAKPLHNTRPPCB-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.58
Rot. Bonds8

About 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea

1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea (PubChem CID 69271293) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea.

Molecular Properties

Compound Name1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea
PubChem CID69271293
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)NCCN(NCc2ccccc2Cl)C(C)=O)cc1
InChIInChI=1S/C20H25ClN4O2/c1-3-16-8-10-18(11-9-16)24-20(27)22-12-13-25(15(2)26)23-14-17-6-4-5-7-19(17)21/h4-11,23H,3,12-14H2,1-2H3,(H2,22,24,27)
InChIKeyCXAKPLHNTRPPCB-UHFFFAOYSA-N
XLogP3.58
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea?
The IUPAC name of 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea (CID 69271293) is 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea.
What is the SMILES notation for 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea?
The canonical SMILES for 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea is CCc1ccc(NC(=O)NCCN(NCc2ccccc2Cl)C(C)=O)cc1.
What is the InChIKey of 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea?
The InChIKey is CXAKPLHNTRPPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-3-16-8-10-18(11-9-16)24-20(27)22-12-13-25(15(2)26)23-14-17-6-4-5-7-19(17)21/h4-11,23H,3,12-14H2,1-2H3,(H2,22,24,27).
What are the key properties of 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea?
1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea has a molecular weight of 388.90 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl]-3-(4-ethylphenyl)urea is sourced from PubChem (CID 69271293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).