1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea

C19H23ClN4O — CID 95686874

IUPAC1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccncc1
InChIInChI=1S/C19H23ClN4O/c1-14(15-7-9-21-10-8-15)22-19(25)23-16-5-6-18(17(20)13-16)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3,(H2,22,23,25)/t14-/m0/s1
InChIKeyMRRLEFOZHBTCLZ-AWEZNQCLSA-N
MW358.87 g/mol
LogP4.61
Rot. Bonds4

About 1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea

1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea (PubChem CID 95686874) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is 1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
PubChem CID95686874
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC Name1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccncc1
InChIInChI=1S/C19H23ClN4O/c1-14(15-7-9-21-10-8-15)22-19(25)23-16-5-6-18(17(20)13-16)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3,(H2,22,23,25)/t14-/m0/s1
InChIKeyMRRLEFOZHBTCLZ-AWEZNQCLSA-N
XLogP4.61
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate
CID 122140863
(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide
CID 51670700
1-(4-chloro-3-methoxyphenyl)-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 99841259
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 29039496
1-(4-methylphenyl)-3-(1-pyridin-4-ylethyl)urea
CID 45147289
1-[3-(1-aminoethyl)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 61340581
N-[3-[1-[(4-piperidin-1-ylphenyl)carbamoylamino]ethyl]phenyl]acetamide
CID 55696566
1-naphthalen-2-yl-3-(1-pyridin-4-ylethyl)urea
CID 45147279
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea
CID 75456168
5-nitro-2-piperidin-1-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 78775617
5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066160
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea
CID 111426564

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea?
The IUPAC name of 1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea (CID 95686874) is 1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea?
The canonical SMILES for 1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea is C[C@H](NC(=O)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccncc1.
What is the InChIKey of 1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea?
The InChIKey is MRRLEFOZHBTCLZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-14(15-7-9-21-10-8-15)22-19(25)23-16-5-6-18(17(20)13-16)24-11-3-2-4-12-24/h5-10,13-14H,2-4,11-12H2,1H3,(H2,22,23,25)/t14-/m0/s1.
What are the key properties of 1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea?
1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea has a molecular weight of 358.87 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea is sourced from PubChem (CID 95686874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).