1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride

C18H29ClN4O3 — CID 119664508

IUPAC1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride
SMILESCc1cccc(NC(=O)NCC(=O)N2CCC(OCCCN)CC2)c1.Cl
InChIInChI=1S/C18H28N4O3.ClH/c1-14-4-2-5-15(12-14)21-18(24)20-13-17(23)22-9-6-16(7-10-22)25-11-3-8-19;/h2,4-5,12,16H,3,6-11,13,19H2,1H3,(H2,20,21,24);1H
InChIKeyVJONOLLKJLPOMF-UHFFFAOYSA-N
MW384.91 g/mol
LogP1.89
Rot. Bonds7

About 1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride

1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride (PubChem CID 119664508) has the molecular formula C18H29ClN4O3 and a molecular weight of 384.91 g/mol. Its IUPAC name is 1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride
PubChem CID119664508
Molecular FormulaC18H29ClN4O3
Molecular Weight384.91 g/mol
Exact Mass384.19
IUPAC Name1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride
SMILESCc1cccc(NC(=O)NCC(=O)N2CCC(OCCCN)CC2)c1.Cl
InChIInChI=1S/C18H28N4O3.ClH/c1-14-4-2-5-15(12-14)21-18(24)20-13-17(23)22-9-6-16(7-10-22)25-11-3-8-19;/h2,4-5,12,16H,3,6-11,13,19H2,1H3,(H2,20,21,24);1H
InChIKeyVJONOLLKJLPOMF-UHFFFAOYSA-N
XLogP1.89
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79737478
1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea
CID 55678721
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 119663615
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119353854
N-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]acetamide
CID 79735173
N-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 119663051
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 119663793
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 119662802
1-(3-methylphenyl)-3-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethyl]urea
CID 55678475
2-amino-1-[4-(3-methylanilino)piperidin-1-yl]ethanone;dihydrochloride
CID 119892722
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119663321
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone;hydrochloride
CID 86813278

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride?
The IUPAC name of 1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride (CID 119664508) is 1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride.
What is the SMILES notation for 1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride?
The canonical SMILES for 1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride is Cc1cccc(NC(=O)NCC(=O)N2CCC(OCCCN)CC2)c1.Cl.
What is the InChIKey of 1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride?
The InChIKey is VJONOLLKJLPOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.ClH/c1-14-4-2-5-15(12-14)21-18(24)20-13-17(23)22-9-6-16(7-10-22)25-11-3-8-19;/h2,4-5,12,16H,3,6-11,13,19H2,1H3,(H2,20,21,24);1H.
What are the key properties of 1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride?
1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride has a molecular weight of 384.91 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-3-(3-methylphenyl)urea;hydrochloride is sourced from PubChem (CID 119664508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).