1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride

C18H33ClN4O3 — CID 120789889

IUPAC1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)O1
InChIInChI=1S/C18H32N4O3.ClH/c19-12-15-6-7-16(25-15)17(23)22-10-8-14(9-11-22)21-18(24)20-13-4-2-1-3-5-13;/h13-16H,1-12,19H2,(H2,20,21,24);1H/t15-,16+;/m1./s1
InChIKeyFLPMEWXLTLYNKP-RCPFAERMSA-N
MW388.94 g/mol
LogP1.54
Rot. Bonds4

About 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride

1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride (PubChem CID 120789889) has the molecular formula C18H33ClN4O3 and a molecular weight of 388.94 g/mol. Its IUPAC name is 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride.

Molecular Properties

Compound Name1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride
PubChem CID120789889
Molecular FormulaC18H33ClN4O3
Molecular Weight388.94 g/mol
Exact Mass388.22
IUPAC Name1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)O1
InChIInChI=1S/C18H32N4O3.ClH/c19-12-15-6-7-16(25-15)17(23)22-10-8-14(9-11-22)21-18(24)20-13-4-2-1-3-5-13;/h13-16H,1-12,19H2,(H2,20,21,24);1H/t15-,16+;/m1./s1
InChIKeyFLPMEWXLTLYNKP-RCPFAERMSA-N
XLogP1.54
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride with MolForge

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Related Compounds

2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-N-cyclohexylacetamide;dihydrochloride
CID 120799929
1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 120788435
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-cyclohexylmethanone
CID 120790356
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-propan-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 120795127
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-cyclohexylethanone
CID 120791454
[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 120783849
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 120795128
N-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-3-yl]-2-methylpropanamide
CID 120790922
1-cyclopentyl-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]urea
CID 110819796
2-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120797366
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone;hydrochloride
CID 120782805
(3S)-1-[5-(aminomethyl)oxolane-2-carbonyl]piperidine-3-carboxylic acid
CID 81126219

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride?
The IUPAC name of 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride (CID 120789889) is 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride.
What is the SMILES notation for 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride?
The canonical SMILES for 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)O1.
What is the InChIKey of 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride?
The InChIKey is FLPMEWXLTLYNKP-RCPFAERMSA-N. The full InChI is InChI=1S/C18H32N4O3.ClH/c19-12-15-6-7-16(25-15)17(23)22-10-8-14(9-11-22)21-18(24)20-13-4-2-1-3-5-13;/h13-16H,1-12,19H2,(H2,20,21,24);1H/t15-,16+;/m1./s1.
What are the key properties of 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride?
1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride has a molecular weight of 388.94 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-cyclohexylurea;hydrochloride is sourced from PubChem (CID 120789889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).