propan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate

C26H35N3O6 — CID 171976842

IUPACpropan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate
SMILESCc1cccc(NC(=O)OCCN(CCOC(=O)Nc2cccc(C)c2C)C(=O)OC(C)C)c1C
InChIInChI=1S/C26H35N3O6/c1-17(2)35-26(32)29(13-15-33-24(30)27-22-11-7-9-18(3)20(22)5)14-16-34-25(31)28-23-12-8-10-19(4)21(23)6/h7-12,17H,13-16H2,1-6H3,(H,27,30)(H,28,31)
InChIKeyLTYFPKKQAPMJBJ-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.56
Rot. Bonds9

About propan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate

propan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate (PubChem CID 171976842) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is propan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate
PubChem CID171976842
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Namepropan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate
SMILESCc1cccc(NC(=O)OCCN(CCOC(=O)Nc2cccc(C)c2C)C(=O)OC(C)C)c1C
InChIInChI=1S/C26H35N3O6/c1-17(2)35-26(32)29(13-15-33-24(30)27-22-11-7-9-18(3)20(22)5)14-16-34-25(31)28-23-12-8-10-19(4)21(23)6/h7-12,17H,13-16H2,1-6H3,(H,27,30)(H,28,31)
InChIKeyLTYFPKKQAPMJBJ-UHFFFAOYSA-N
XLogP5.56
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze propan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]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

2-hydroxyethyl N-(2,3-dimethylphenyl)carbamate
CID 79345225
pentyl N-(2,3-dimethylphenyl)carbamate
CID 67224128
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 944657
(2S)-2-amino-N-(2,3-dimethylphenyl)propanamide
CID 22690572
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-3-methylbutanoate
CID 944009
methyl 3-(2,3-dimethylanilino)-3-oxopropanoate
CID 14278404
1,1-dibutyl-3-(2,3-dimethylphenyl)urea
CID 4157557
methyl 3-(2,3-dimethylanilino)-2-methylpropanoate
CID 43538570
2-fluoroethyl N-(2-methylphenyl)carbamate
CID 86208928
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
(2S)-2-(2,3-dimethylphenoxy)-N-(2,3-dimethylphenyl)propanamide
CID 28574303
ethyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 112996724

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate?
The IUPAC name of propan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate (CID 171976842) is propan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate.
What is the SMILES notation for propan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate?
The canonical SMILES for propan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate is Cc1cccc(NC(=O)OCCN(CCOC(=O)Nc2cccc(C)c2C)C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate?
The InChIKey is LTYFPKKQAPMJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-17(2)35-26(32)29(13-15-33-24(30)27-22-11-7-9-18(3)20(22)5)14-16-34-25(31)28-23-12-8-10-19(4)21(23)6/h7-12,17H,13-16H2,1-6H3,(H,27,30)(H,28,31).
What are the key properties of propan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate?
propan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate has a molecular weight of 485.58 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N,N-bis[2-[(2,3-dimethylphenyl)carbamoyloxy]ethyl]carbamate is sourced from PubChem (CID 171976842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).