1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea

C13H27N5O — CID 117235825

IUPAC1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea
SMILESCN1CCN(CCNC(=O)NC2CCCNC2)CC1
InChIInChI=1S/C13H27N5O/c1-17-7-9-18(10-8-17)6-5-15-13(19)16-12-3-2-4-14-11-12/h12,14H,2-11H2,1H3,(H2,15,16,19)
InChIKeyJSPKMFSSHWAKRW-UHFFFAOYSA-N
MW269.39 g/mol
LogP-0.71
Rot. Bonds4

About 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea

1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea (PubChem CID 117235825) has the molecular formula C13H27N5O and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea
PubChem CID117235825
Molecular FormulaC13H27N5O
Molecular Weight269.39 g/mol
Exact Mass269.22
IUPAC Name1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea
SMILESCN1CCN(CCNC(=O)NC2CCCNC2)CC1
InChIInChI=1S/C13H27N5O/c1-17-7-9-18(10-8-17)6-5-15-13(19)16-12-3-2-4-14-11-12/h12,14H,2-11H2,1H3,(H2,15,16,19)
InChIKeyJSPKMFSSHWAKRW-UHFFFAOYSA-N
XLogP-0.71
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N'-cyclohexyl-N-methyl-N-(1-methyl-4-piperidinyl)urea
CID 974775
N-cyclohexylpiperazine-1-carboxamide hydrochloride
CID 24746865
1-Cyclohexyl-3-(1-methylpiperidin-4-yl)urea
CID 6468634
1-(1-Piperidinylcarbonyl)piperazine
CID 1095015
N-cyclohexyl-N'-(1-isopropyl-4-piperidinyl)urea
CID 6466102
N-Isopropyl-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 3234223
N-cyclohexyl-4-methylpiperazine-1-carboxamide
CID 306772
1-[2-(Piperazin-1-yl)ethyl]-3-(propan-2-yl)urea
CID 43600356
1-Piperidinecarboxamide, 3-amino-N,N-dimethyl-
CID 21482877
3-Methyl-1-(1-methylpiperidin-4-yl)urea
CID 59833286
N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-(dimethylamino)piperidine-1-carboxamide
CID 72145120
3-(dimethylamino)-N-(3,3-dimethylbutyl)piperidine-1-carboxamide
CID 72145167

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea (CID 117235825) is 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea is CN1CCN(CCNC(=O)NC2CCCNC2)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea?
The InChIKey is JSPKMFSSHWAKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5O/c1-17-7-9-18(10-8-17)6-5-15-13(19)16-12-3-2-4-14-11-12/h12,14H,2-11H2,1H3,(H2,15,16,19).
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea?
1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea has a molecular weight of 269.39 g/mol, XLogP of -0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-piperidin-3-ylurea is sourced from PubChem (CID 117235825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).