1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea

C18H29ClN4O2 — CID 90995771

IUPAC1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea
SMILESCONC(=O)N(Cc1cccc(Cl)c1)C1CCN(C(C)CCN)CC1
InChIInChI=1S/C18H29ClN4O2/c1-14(6-9-20)22-10-7-17(8-11-22)23(18(24)21-25-2)13-15-4-3-5-16(19)12-15/h3-5,12,14,17H,6-11,13,20H2,1-2H3,(H,21,24)
InChIKeyZACDEVVPBIQZAU-UHFFFAOYSA-N
MW368.91 g/mol
LogP2.61
Rot. Bonds7

About 1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea

1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea (PubChem CID 90995771) has the molecular formula C18H29ClN4O2 and a molecular weight of 368.91 g/mol. Its IUPAC name is 1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea
PubChem CID90995771
Molecular FormulaC18H29ClN4O2
Molecular Weight368.91 g/mol
Exact Mass368.20
IUPAC Name1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea
SMILESCONC(=O)N(Cc1cccc(Cl)c1)C1CCN(C(C)CCN)CC1
InChIInChI=1S/C18H29ClN4O2/c1-14(6-9-20)22-10-7-17(8-11-22)23(18(24)21-25-2)13-15-4-3-5-16(19)12-15/h3-5,12,14,17H,6-11,13,20H2,1-2H3,(H,21,24)
InChIKeyZACDEVVPBIQZAU-UHFFFAOYSA-N
XLogP2.61
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[(2S)-2-pyrrolidin-1-ylpropyl]urea
CID 125437502
1-benzyl-3-(3,5-dichloro-4-hydroxyphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711390
methyl 1-(4-aminobutan-2-yl)piperidine-4-carboxylate
CID 63382676
1-benzyl-3-(2,6-dimethylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711188
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite
CID 145278472
N-[(3-chlorophenyl)methyl]-4-(4-methylpiperazin-1-yl)-N-propylpentanamide
CID 50970042
1-[1-(3-aminobutyl)piperidin-4-yl]-3-methoxy-1-(thiophen-3-ylmethyl)urea
CID 91283939
3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide
CID 140534991
(4S)-N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-4-pyrrolidin-1-ylpentanamide
CID 126434964
2-chloro-N-[3-[[(1-pentan-2-ylpiperidin-4-yl)-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]acetamide
CID 126711173
6-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 143378881
1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711638

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea?
The IUPAC name of 1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea (CID 90995771) is 1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea.
What is the SMILES notation for 1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea?
The canonical SMILES for 1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea is CONC(=O)N(Cc1cccc(Cl)c1)C1CCN(C(C)CCN)CC1.
What is the InChIKey of 1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea?
The InChIKey is ZACDEVVPBIQZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O2/c1-14(6-9-20)22-10-7-17(8-11-22)23(18(24)21-25-2)13-15-4-3-5-16(19)12-15/h3-5,12,14,17H,6-11,13,20H2,1-2H3,(H,21,24).
What are the key properties of 1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea?
1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea has a molecular weight of 368.91 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-aminobutan-2-yl)piperidin-4-yl]-1-[(3-chlorophenyl)methyl]-3-methoxyurea is sourced from PubChem (CID 90995771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).