[3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate

C22H28N2O4 — CID 54205965

IUPAC[3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate
SMILESCc1cccc(CCCCNC(=O)Oc2cccc(NC(=O)OC(C)C)c2)c1
InChIInChI=1S/C22H28N2O4/c1-16(2)27-22(26)24-19-11-7-12-20(15-19)28-21(25)23-13-5-4-9-18-10-6-8-17(3)14-18/h6-8,10-12,14-16H,4-5,9,13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyPSMJEIOZRNPIFD-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.06
Rot. Bonds8

About [3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate

[3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate (PubChem CID 54205965) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is [3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate.

Molecular Properties

Compound Name[3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate
PubChem CID54205965
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate
SMILESCc1cccc(CCCCNC(=O)Oc2cccc(NC(=O)OC(C)C)c2)c1
InChIInChI=1S/C22H28N2O4/c1-16(2)27-22(26)24-19-11-7-12-20(15-19)28-21(25)23-13-5-4-9-18-10-6-8-17(3)14-18/h6-8,10-12,14-16H,4-5,9,13H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyPSMJEIOZRNPIFD-UHFFFAOYSA-N
XLogP5.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(methoxycarbonylamino)phenyl] N-butylcarbamate
CID 26183
(3-methylphenyl) N-(3-ethoxyphenyl)carbamate
CID 56690131
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
(2R)-2-(3-chlorophenoxy)-N-[3-(3-methylphenyl)propyl]propanamide
CID 92677886
[3-(propan-2-yloxycarbonylamino)phenyl] N-benzyl-N-(2-chloroethyl)carbamate
CID 54062729
[3-(dimethylcarbamoylamino)phenyl] N-hexylcarbamate
CID 134123208
[3-(3-oxobutanoylamino)phenyl] N-butylcarbamate
CID 21422770
1-[(3-methylphenoxy)carbonylamino]propan-2-yl N-(4-chlorophenyl)carbamate
CID 3254152
[3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate
CID 57260750
1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681927
(3-methylphenyl) N-[2-(methylamino)ethyl]carbamate
CID 83820443
propan-2-yl N-(3-propan-2-ylphenyl)carbamate
CID 15649383

Frequently Asked Questions

What is the IUPAC name of [3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate?
The IUPAC name of [3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate (CID 54205965) is [3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate.
What is the SMILES notation for [3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate?
The canonical SMILES for [3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate is Cc1cccc(CCCCNC(=O)Oc2cccc(NC(=O)OC(C)C)c2)c1.
What is the InChIKey of [3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate?
The InChIKey is PSMJEIOZRNPIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-16(2)27-22(26)24-19-11-7-12-20(15-19)28-21(25)23-13-5-4-9-18-10-6-8-17(3)14-18/h6-8,10-12,14-16H,4-5,9,13H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of [3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate?
[3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate has a molecular weight of 384.48 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propan-2-yloxycarbonylamino)phenyl] N-[4-(3-methylphenyl)butyl]carbamate is sourced from PubChem (CID 54205965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).