1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea

C17H35N5O — CID 134434519

IUPAC1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea
SMILESCCN1CCN(CC2(NC(=O)NC(C)C)CCN(C)CC2)CC1
InChIInChI=1S/C17H35N5O/c1-5-21-10-12-22(13-11-21)14-17(6-8-20(4)9-7-17)19-16(23)18-15(2)3/h15H,5-14H2,1-4H3,(H2,18,19,23)
InChIKeyFZDHXTPDGHZRMF-UHFFFAOYSA-N
MW325.50 g/mol
LogP0.80
Rot. Bonds5

About 1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea

1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea (PubChem CID 134434519) has the molecular formula C17H35N5O and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea
PubChem CID134434519
Molecular FormulaC17H35N5O
Molecular Weight325.50 g/mol
Exact Mass325.28
IUPAC Name1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea
SMILESCCN1CCN(CC2(NC(=O)NC(C)C)CCN(C)CC2)CC1
InChIInChI=1S/C17H35N5O/c1-5-21-10-12-22(13-11-21)14-17(6-8-20(4)9-7-17)19-16(23)18-15(2)3/h15H,5-14H2,1-4H3,(H2,18,19,23)
InChIKeyFZDHXTPDGHZRMF-UHFFFAOYSA-N
XLogP0.80
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea (CID 134434519) is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea is CCN1CCN(CC2(NC(=O)NC(C)C)CCN(C)CC2)CC1.
What is the InChIKey of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea?
The InChIKey is FZDHXTPDGHZRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O/c1-5-21-10-12-22(13-11-21)14-17(6-8-20(4)9-7-17)19-16(23)18-15(2)3/h15H,5-14H2,1-4H3,(H2,18,19,23).
What are the key properties of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea?
1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea has a molecular weight of 325.50 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-1-methylpiperidin-4-yl]-3-propan-2-ylurea is sourced from PubChem (CID 134434519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).