1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea

C20H23ClN4O2 — CID 77233028

IUPAC1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea
SMILESNC1=NC(CCCCc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)CO1
InChIInChI=1S/C20H23ClN4O2/c21-15-7-11-17(12-8-15)25-20(26)24-16-9-5-14(6-10-16)3-1-2-4-18-13-27-19(22)23-18/h5-12,18H,1-4,13H2,(H2,22,23)(H2,24,25,26)
InChIKeyHNTNOTOLWBNMOP-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.41
Rot. Bonds7

About 1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea

1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea (PubChem CID 77233028) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea
PubChem CID77233028
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea
SMILESNC1=NC(CCCCc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)CO1
InChIInChI=1S/C20H23ClN4O2/c21-15-7-11-17(12-8-15)25-20(26)24-16-9-5-14(6-10-16)3-1-2-4-18-13-27-19(22)23-18/h5-12,18H,1-4,13H2,(H2,22,23)(H2,24,25,26)
InChIKeyHNTNOTOLWBNMOP-UHFFFAOYSA-N
XLogP4.41
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.41
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-[2-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)ethyl]phenyl]-3-(3,4-dichlorophenyl)urea
CID 67156315
1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea
CID 53235413
1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(3-chlorophenyl)urea;1-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3-(4-fluorophenyl)urea
CID 158052745
N-[4-[2-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)ethyl]phenyl]-5-chloropyridine-2-carboxamide
CID 76747754
N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-2-(4-chlorophenyl)-2-methylpropanamide
CID 53234386
N-[4-[2-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)ethyl]phenyl]-6-chloro-3-fluoropyridine-2-carboxamide
CID 76747740
N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-3,5-difluoropyridine-2-carboxamide
CID 53235485
N-[4-[2-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phenyl]-5-propan-2-ylpyrazine-2-carboxamide
CID 58256317
4-[2-[4-[(5-chloro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67501873
N-[4-[2-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)ethyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 67151540
N-[4-[2-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)ethyl]phenyl]-5-methoxypyridine-2-carboxamide
CID 67151749
(4S)-4-[(4-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 59323764

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea (CID 77233028) is 1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea is NC1=NC(CCCCc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)CO1.
What is the InChIKey of 1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea?
The InChIKey is HNTNOTOLWBNMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c21-15-7-11-17(12-8-15)25-20(26)24-16-9-5-14(6-10-16)3-1-2-4-18-13-27-19(22)23-18/h5-12,18H,1-4,13H2,(H2,22,23)(H2,24,25,26).
What are the key properties of 1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea?
1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 386.88 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)butyl]phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 77233028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).