1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane

C27H44ClN3O2 — CID 170580426

IUPAC1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane
SMILESC1CCCC1.CC.CC.Cc1oncc1CNC(=O)NC(c1cccc(Cl)c1)C1CCCC1
InChIInChI=1S/C18H22ClN3O2.C5H10.2C2H6/c1-12-15(11-21-24-12)10-20-18(23)22-17(13-5-2-3-6-13)14-7-4-8-16(19)9-14;1-2-4-5-3-1;2*1-2/h4,7-9,11,13,17H,2-3,5-6,10H2,1H3,(H2,20,22,23);1-5H2;2*1-2H3
InChIKeyAPGCSMNYYWWTHT-UHFFFAOYSA-N
MW478.12 g/mol
LogP8.37
Rot. Bonds5

About 1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane

1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane (PubChem CID 170580426) has the molecular formula C27H44ClN3O2 and a molecular weight of 478.12 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane
PubChem CID170580426
Molecular FormulaC27H44ClN3O2
Molecular Weight478.12 g/mol
Exact Mass477.31
IUPAC Name1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane
SMILESC1CCCC1.CC.CC.Cc1oncc1CNC(=O)NC(c1cccc(Cl)c1)C1CCCC1
InChIInChI=1S/C18H22ClN3O2.C5H10.2C2H6/c1-12-15(11-21-24-12)10-20-18(23)22-17(13-5-2-3-6-13)14-7-4-8-16(19)9-14;1-2-4-5-3-1;2*1-2/h4,7-9,11,13,17H,2-3,5-6,10H2,1H3,(H2,20,22,23);1-5H2;2*1-2H3
InChIKeyAPGCSMNYYWWTHT-UHFFFAOYSA-N
XLogP8.37
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.12
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane with MolForge

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Related Compounds

1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 170580700
N-[(R)-(3-chlorophenyl)-cyclohexylmethyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide
CID 124610117
N-[(1R,2R)-2-[[(S)-(3-chlorophenyl)-cyclopentylmethyl]carbamoylamino]cyclopropyl]acetamide
CID 170580551
(2S,5R)-5-(aminomethyl)-N-[(3-chlorophenyl)-cyclohexylmethyl]oxolane-2-carboxamide
CID 120795524
1-[(3-chlorophenyl)-cyclopentylmethyl]-3-(3-hydroxycyclopentyl)urea
CID 170581158
1-(3-chlorophenyl)-1-cycloheptyl-N-methylmethanamine
CID 65400043
1-[(R)-cyclopropyl(phenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
CID 97314286
3-amino-N-[(S)-(3-chlorophenyl)-cyclopentylmethyl]cyclobutane-1-carboxamide
CID 170580293
N-[(3-chlorophenyl)-cyclooctylmethyl]propan-1-amine
CID 80610112
N-[(3-chlorophenyl)-cyclopentylmethyl]-3-hydroxy-3-(2-methylpyrazol-3-yl)cyclobutane-1-carboxamide
CID 170579534
(Z)-4-amino-3-[amino(methyl)amino]-N-[(3-chlorophenyl)-cyclopentylmethyl]but-3-enamide
CID 170580069
N-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-5-azaspiro[3.4]octane-2-carboxamide
CID 170580686

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane?
The IUPAC name of 1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane (CID 170580426) is 1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane.
What is the SMILES notation for 1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane?
The canonical SMILES for 1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane is C1CCCC1.CC.CC.Cc1oncc1CNC(=O)NC(c1cccc(Cl)c1)C1CCCC1.
What is the InChIKey of 1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane?
The InChIKey is APGCSMNYYWWTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2.C5H10.2C2H6/c1-12-15(11-21-24-12)10-20-18(23)22-17(13-5-2-3-6-13)14-7-4-8-16(19)9-14;1-2-4-5-3-1;2*1-2/h4,7-9,11,13,17H,2-3,5-6,10H2,1H3,(H2,20,22,23);1-5H2;2*1-2H3.
What are the key properties of 1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane?
1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane has a molecular weight of 478.12 g/mol, XLogP of 8.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-cyclopentylmethyl]-3-[(5-methyl-1,2-oxazol-4-yl)methyl]urea;cyclopentane;ethane is sourced from PubChem (CID 170580426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).