1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea

C25H33N5O2 — CID 55701972

IUPAC1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
SMILESCCN1CCN(c2ccccc2NC(=O)NCc2cccc(C(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C25H33N5O2/c1-2-28-14-16-29(17-15-28)23-11-4-3-10-22(23)27-25(32)26-19-20-8-7-9-21(18-20)24(31)30-12-5-6-13-30/h3-4,7-11,18H,2,5-6,12-17,19H2,1H3,(H2,26,27,32)
InChIKeyNHOPCFUGTLJFSS-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.39
Rot. Bonds6

About 1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea

1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea (PubChem CID 55701972) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
PubChem CID55701972
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
SMILESCCN1CCN(c2ccccc2NC(=O)NCc2cccc(C(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C25H33N5O2/c1-2-28-14-16-29(17-15-28)23-11-4-3-10-22(23)27-25(32)26-19-20-8-7-9-21(18-20)24(31)30-12-5-6-13-30/h3-4,7-11,18H,2,5-6,12-17,19H2,1H3,(H2,26,27,32)
InChIKeyNHOPCFUGTLJFSS-UHFFFAOYSA-N
XLogP3.39
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid
CID 122029617
[3-[(2-ethylanilino)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 84558036
N-ethyl-4-[[3-(pyrrolidine-1-carbonyl)phenyl]methylcarbamoylamino]benzamide
CID 55804667
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(furan-2-ylmethyl)urea
CID 52541821
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-iodobenzamide
CID 18190160
1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 55701806
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075884
1-(3-chloro-2-methylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075869
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 87003335
1-propyl-3-(2-pyrrolidin-1-ylphenyl)urea
CID 47107994
1-(4-chloro-3-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
CID 55747688

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea (CID 55701972) is 1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea is CCN1CCN(c2ccccc2NC(=O)NCc2cccc(C(=O)N3CCCC3)c2)CC1.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea?
The InChIKey is NHOPCFUGTLJFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-2-28-14-16-29(17-15-28)23-11-4-3-10-22(23)27-25(32)26-19-20-8-7-9-21(18-20)24(31)30-12-5-6-13-30/h3-4,7-11,18H,2,5-6,12-17,19H2,1H3,(H2,26,27,32).
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea?
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea has a molecular weight of 435.57 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea is sourced from PubChem (CID 55701972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).