(1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea

C21H25ClN4O2 — CID 177143776

IUPAC(1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)/N=C(\N)C2CCCN(Cc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C21H25ClN4O2/c1-28-19-10-8-18(9-11-19)24-21(27)25-20(23)16-3-2-12-26(14-16)13-15-4-6-17(22)7-5-15/h4-11,16H,2-3,12-14H2,1H3,(H3,23,24,25,27)
InChIKeyCBMYLSIFSSPXEG-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.15
Rot. Bonds5

About (1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea

(1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea (PubChem CID 177143776) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is (1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name(1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea
PubChem CID177143776
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name(1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)/N=C(\N)C2CCCN(Cc3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C21H25ClN4O2/c1-28-19-10-8-18(9-11-19)24-21(27)25-20(23)16-3-2-12-26(14-16)13-15-4-6-17(22)7-5-15/h4-11,16H,2-3,12-14H2,1H3,(H3,23,24,25,27)
InChIKeyCBMYLSIFSSPXEG-UHFFFAOYSA-N
XLogP4.15
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(4-methoxyphenyl)methyl]piperidine-3-carboxylate;hydrochloride
CID 14181476
1-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)-N-methylpiperidine-3-carboxamide
CID 133159211
(3R)-1-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)-N-methylpiperidine-3-carboxamide
CID 100777734
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 93490651
1-[(2,6-dichlorophenyl)methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 43919691
1-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 43919687
(3R)-N-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93490550
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
CID 662630
1-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]butan-1-one
CID 59730198
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenoxy)acetamide
CID 24791479
1-[[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]methyl]piperidine-3-carboxamide
CID 56507529

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea?
The IUPAC name of (1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea (CID 177143776) is (1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for (1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea?
The canonical SMILES for (1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)/N=C(\N)C2CCCN(Cc3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of (1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea?
The InChIKey is CBMYLSIFSSPXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-28-19-10-8-18(9-11-19)24-21(27)25-20(23)16-3-2-12-26(14-16)13-15-4-6-17(22)7-5-15/h4-11,16H,2-3,12-14H2,1H3,(H3,23,24,25,27).
What are the key properties of (1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea?
(1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea has a molecular weight of 400.91 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 177143776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).