1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea

C21H35N5O — CID 119046461

IUPAC1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
SMILESCCCN1CCC(CNC(=O)Nc2cc(C)cc(N3CCN(C)CC3)c2)C1
InChIInChI=1S/C21H35N5O/c1-4-6-25-7-5-18(16-25)15-22-21(27)23-19-12-17(2)13-20(14-19)26-10-8-24(3)9-11-26/h12-14,18H,4-11,15-16H2,1-3H3,(H2,22,23,27)
InChIKeyFRCPZQKFMGLJIF-UHFFFAOYSA-N
MW373.55 g/mol
LogP2.60
Rot. Bonds6

About 1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea

1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea (PubChem CID 119046461) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
PubChem CID119046461
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
SMILESCCCN1CCC(CNC(=O)Nc2cc(C)cc(N3CCN(C)CC3)c2)C1
InChIInChI=1S/C21H35N5O/c1-4-6-25-7-5-18(16-25)15-22-21(27)23-19-12-17(2)13-20(14-19)26-10-8-24(3)9-11-26/h12-14,18H,4-11,15-16H2,1-3H3,(H2,22,23,27)
InChIKeyFRCPZQKFMGLJIF-UHFFFAOYSA-N
XLogP2.60
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea with MolForge

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Related Compounds

N-(cyclopropylmethyl)-2-[[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]acetamide
CID 119046448
1-(4-fluorophenyl)-3-[[(3R)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94197353
1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea
CID 47070312
1-(2,4-difluorophenyl)-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94503931
1-(cyclopropylmethyl)-3-(3,5-dimethylphenyl)urea
CID 5188255
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 22430442
1-(3-methylphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]urea
CID 41256618
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]urea
CID 95126845
1-(3,4-dimethylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607955
3-bromo-N-[(1-propylpyrrolidin-3-yl)methyl]propanamide
CID 82109941
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
CID 60568343
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea (CID 119046461) is 1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea is CCCN1CCC(CNC(=O)Nc2cc(C)cc(N3CCN(C)CC3)c2)C1.
What is the InChIKey of 1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
The InChIKey is FRCPZQKFMGLJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-4-6-25-7-5-18(16-25)15-22-21(27)23-19-12-17(2)13-20(14-19)26-10-8-24(3)9-11-26/h12-14,18H,4-11,15-16H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea has a molecular weight of 373.55 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 119046461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).