1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate

C29H34N2O5 — CID 139720777

IUPAC1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate
SMILESCOc1ccc(COC(=O)NCCCC(=O)OC(C)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C29H34N2O5/c1-23(31(20-24-10-5-3-6-11-24)21-25-12-7-4-8-13-25)36-28(32)14-9-19-30-29(33)35-22-26-15-17-27(34-2)18-16-26/h3-8,10-13,15-18,23H,9,14,19-22H2,1-2H3,(H,30,33)
InChIKeyCIXTYMZWDVFDGH-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.29
Rot. Bonds13

About 1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate

1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate (PubChem CID 139720777) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate.

Molecular Properties

Compound Name1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate
PubChem CID139720777
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate
SMILESCOc1ccc(COC(=O)NCCCC(=O)OC(C)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C29H34N2O5/c1-23(31(20-24-10-5-3-6-11-24)21-25-12-7-4-8-13-25)36-28(32)14-9-19-30-29(33)35-22-26-15-17-27(34-2)18-16-26/h3-8,10-13,15-18,23H,9,14,19-22H2,1-2H3,(H,30,33)
InChIKeyCIXTYMZWDVFDGH-UHFFFAOYSA-N
XLogP5.29
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate 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

(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
[(1R)-1,2-dibromoethyl] 4-(phenylmethoxycarbonylamino)butanoate
CID 129396366
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722023
benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine
CID 158225317
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
(4-methoxyphenyl)methyl N-[2-(dimethylamino)ethyl]carbamate
CID 127523781
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596354

Frequently Asked Questions

What is the IUPAC name of 1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate?
The IUPAC name of 1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate (CID 139720777) is 1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate.
What is the SMILES notation for 1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate?
The canonical SMILES for 1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate is COc1ccc(COC(=O)NCCCC(=O)OC(C)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate?
The InChIKey is CIXTYMZWDVFDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-23(31(20-24-10-5-3-6-11-24)21-25-12-7-4-8-13-25)36-28(32)14-9-19-30-29(33)35-22-26-15-17-27(34-2)18-16-26/h3-8,10-13,15-18,23H,9,14,19-22H2,1-2H3,(H,30,33).
What are the key properties of 1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate?
1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate has a molecular weight of 490.60 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dibenzylamino)ethyl 4-[(4-methoxyphenyl)methoxycarbonylamino]butanoate is sourced from PubChem (CID 139720777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).