[3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid

C18H28N2O4 — CID 67296701

IUPAC[3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid
SMILESCCCC(CCC)C(=O)Nc1cccc(C(O)CCNC(=O)O)c1
InChIInChI=1S/C18H28N2O4/c1-3-6-13(7-4-2)17(22)20-15-9-5-8-14(12-15)16(21)10-11-19-18(23)24/h5,8-9,12-13,16,19,21H,3-4,6-7,10-11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeySYMHCUVQPWVLQM-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.53
Rot. Bonds10

About [3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid

[3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid (PubChem CID 67296701) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is [3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid.

Molecular Properties

Compound Name[3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid
PubChem CID67296701
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name[3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid
SMILESCCCC(CCC)C(=O)Nc1cccc(C(O)CCNC(=O)O)c1
InChIInChI=1S/C18H28N2O4/c1-3-6-13(7-4-2)17(22)20-15-9-5-8-14(12-15)16(21)10-11-19-18(23)24/h5,8-9,12-13,16,19,21H,3-4,6-7,10-11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeySYMHCUVQPWVLQM-UHFFFAOYSA-N
XLogP3.53
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamic acid
CID 67296637
2-ethyl-N-(3-methylphenyl)pentanamide
CID 20659416
[3-[3-(cyclohexylsulfonylamino)phenyl]-3-hydroxypropyl]carbamic acid
CID 67296705
N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-propylpentanamide
CID 17296409
N-[3-(2-aminoethyl)phenyl]-2-propylpentanamide;cobalt
CID 155747938
tert-butyl N-[3-[3-(heptan-4-ylsulfonylamino)phenyl]-3-hydroxypropyl]carbamate
CID 67296362
methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate
CID 65229667
3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid
CID 70503675
2-amino-N-(3-propan-2-ylphenyl)pentanamide
CID 43650216
2-methyl-N-[3-[1-(methylamino)ethyl]phenyl]pentanamide
CID 43507752
(2R)-N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2-phenylbutanamide
CID 100696177
N-[3-(2-aminoethoxy)phenyl]-2-propylpentanamide
CID 82984960

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid?
The IUPAC name of [3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid (CID 67296701) is [3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid.
What is the SMILES notation for [3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid?
The canonical SMILES for [3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid is CCCC(CCC)C(=O)Nc1cccc(C(O)CCNC(=O)O)c1.
What is the InChIKey of [3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid?
The InChIKey is SYMHCUVQPWVLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-3-6-13(7-4-2)17(22)20-15-9-5-8-14(12-15)16(21)10-11-19-18(23)24/h5,8-9,12-13,16,19,21H,3-4,6-7,10-11H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of [3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid?
[3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid has a molecular weight of 336.43 g/mol, XLogP of 3.53, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid is sourced from PubChem (CID 67296701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).