1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea

C14H25N5O — CID 139021653

IUPAC1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea
SMILESCN1CCCC(CCNC(=O)NCc2cncn2C)C1
InChIInChI=1S/C14H25N5O/c1-18-7-3-4-12(10-18)5-6-16-14(20)17-9-13-8-15-11-19(13)2/h8,11-12H,3-7,9-10H2,1-2H3,(H2,16,17,20)
InChIKeySVLDBHFIERKWJJ-UHFFFAOYSA-N
MW279.39 g/mol
LogP0.95
Rot. Bonds5

About 1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea

1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea (PubChem CID 139021653) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea
PubChem CID139021653
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea
SMILESCN1CCCC(CCNC(=O)NCc2cncn2C)C1
InChIInChI=1S/C14H25N5O/c1-18-7-3-4-12(10-18)5-6-16-14(20)17-9-13-8-15-11-19(13)2/h8,11-12H,3-7,9-10H2,1-2H3,(H2,16,17,20)
InChIKeySVLDBHFIERKWJJ-UHFFFAOYSA-N
XLogP0.95
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylpiperidin-3-yl)ethylurea
CID 115168583
2-cyclopropyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 66118770
3-[(3S)-1-[(3-methylimidazol-4-yl)methyl]piperidin-3-yl]propanoic acid
CID 97102083
3-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 139004590
2-chloro-N-[(3-methylimidazol-4-yl)methylcarbamoyl]acetamide
CID 130756450
tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate
CID 104952122
N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]propanamide
CID 97146849
2-amino-2-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
CID 115152765
3-amino-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
CID 115153050
N-[2-(1-methylpiperidin-3-yl)ethyl]-6-(methylsulfamoyl)pyridine-3-carboxamide
CID 126818620
N-[2-[(3S)-1-methylpiperidin-3-yl]ethyl]isoquinoline-3-carboxamide
CID 95194154
2,5-dimethyl-N-[(3-methylimidazol-4-yl)methyl]piperidine-1-carboxamide
CID 154797084

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea?
The IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea (CID 139021653) is 1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea?
The canonical SMILES for 1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea is CN1CCCC(CCNC(=O)NCc2cncn2C)C1.
What is the InChIKey of 1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea?
The InChIKey is SVLDBHFIERKWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O/c1-18-7-3-4-12(10-18)5-6-16-14(20)17-9-13-8-15-11-19(13)2/h8,11-12H,3-7,9-10H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea?
1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea has a molecular weight of 279.39 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylimidazol-4-yl)methyl]-3-[2-(1-methylpiperidin-3-yl)ethyl]urea is sourced from PubChem (CID 139021653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).