(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate

C24H31NO4 — CID 166514097

IUPAC(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1CNC(=O)OC1(C)CC1
InChIInChI=1S/C24H31NO4/c1-4-5-6-9-17-14-20(26)21(18-10-7-8-16(2)13-18)22(27)19(17)15-25-23(28)29-24(3)11-12-24/h7-8,10,13-14,26-27H,4-6,9,11-12,15H2,1-3H3,(H,25,28)
InChIKeyPLRGWWREEKOUGC-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.58
Rot. Bonds8

About (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate

(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate (PubChem CID 166514097) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate.

Molecular Properties

Compound Name(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate
PubChem CID166514097
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1CNC(=O)OC1(C)CC1
InChIInChI=1S/C24H31NO4/c1-4-5-6-9-17-14-20(26)21(18-10-7-8-16(2)13-18)22(27)19(17)15-25-23(28)29-24(3)11-12-24/h7-8,10,13-14,26-27H,4-6,9,11-12,15H2,1-3H3,(H,25,28)
InChIKeyPLRGWWREEKOUGC-UHFFFAOYSA-N
XLogP5.58
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylphenyl]methyl]carbamate
CID 166514098
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylacetamide
CID 155576051
2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide
CID 155576064
methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate
CID 156715959
5-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]-3H-1,3,4-oxadiazol-2-one
CID 155575423
7-hydroxy-2-methyl-8-(3-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
CID 155459157
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide
CID 155576188
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-2-(furan-2-yl)acetamide
CID 155576199
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 155576089
1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione
CID 165175752
4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol
CID 155576169
7-hydroxy-8-(3-methylphenyl)-2-(4-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
CID 155459084

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate?
The IUPAC name of (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate (CID 166514097) is (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate.
What is the SMILES notation for (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate?
The canonical SMILES for (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate is CCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1CNC(=O)OC1(C)CC1.
What is the InChIKey of (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate?
The InChIKey is PLRGWWREEKOUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-4-5-6-9-17-14-20(26)21(18-10-7-8-16(2)13-18)22(27)19(17)15-25-23(28)29-24(3)11-12-24/h7-8,10,13-14,26-27H,4-6,9,11-12,15H2,1-3H3,(H,25,28).
What are the key properties of (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate?
(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate has a molecular weight of 397.52 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate is sourced from PubChem (CID 166514097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).