1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride

C16H31ClN4O2 — CID 86813571

IUPAC1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride
SMILESCC[C@H](N)C(=O)N1CCC(NC(=O)NC2CCCCC2)CC1.Cl
InChIInChI=1S/C16H30N4O2.ClH/c1-2-14(17)15(21)20-10-8-13(9-11-20)19-16(22)18-12-6-4-3-5-7-12;/h12-14H,2-11,17H2,1H3,(H2,18,19,22);1H/t14-;/m0./s1
InChIKeyBMQQPKUAUXKENI-UQKRIMTDSA-N
MW346.90 g/mol
LogP1.77
Rot. Bonds4

About 1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride

1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride (PubChem CID 86813571) has the molecular formula C16H31ClN4O2 and a molecular weight of 346.90 g/mol. Its IUPAC name is 1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride.

Molecular Properties

Compound Name1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride
PubChem CID86813571
Molecular FormulaC16H31ClN4O2
Molecular Weight346.90 g/mol
Exact Mass346.21
IUPAC Name1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride
SMILESCC[C@H](N)C(=O)N1CCC(NC(=O)NC2CCCCC2)CC1.Cl
InChIInChI=1S/C16H30N4O2.ClH/c1-2-14(17)15(21)20-10-8-13(9-11-20)19-16(22)18-12-6-4-3-5-7-12;/h12-14H,2-11,17H2,1H3,(H2,18,19,22);1H/t14-;/m0./s1
InChIKeyBMQQPKUAUXKENI-UQKRIMTDSA-N
XLogP1.77
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride?
The IUPAC name of 1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride (CID 86813571) is 1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride.
What is the SMILES notation for 1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride?
The canonical SMILES for 1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride is CC[C@H](N)C(=O)N1CCC(NC(=O)NC2CCCCC2)CC1.Cl.
What is the InChIKey of 1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride?
The InChIKey is BMQQPKUAUXKENI-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H30N4O2.ClH/c1-2-14(17)15(21)20-10-8-13(9-11-20)19-16(22)18-12-6-4-3-5-7-12;/h12-14H,2-11,17H2,1H3,(H2,18,19,22);1H/t14-;/m0./s1.
What are the key properties of 1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride?
1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride has a molecular weight of 346.90 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride is sourced from PubChem (CID 86813571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).