tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate

C27H35NO3 — CID 162751850

IUPACtert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate
SMILESCC(C)Oc1cc(C(=O)OC(C)(C)C)ccc1NCc1cc(C2CC2)cc(C2CC2)c1
InChIInChI=1S/C27H35NO3/c1-17(2)30-25-15-21(26(29)31-27(3,4)5)10-11-24(25)28-16-18-12-22(19-6-7-19)14-23(13-18)20-8-9-20/h10-15,17,19-20,28H,6-9,16H2,1-5H3
InChIKeyBSILHABYJZIAGV-UHFFFAOYSA-N
MW421.58 g/mol
LogP6.80
Rot. Bonds8

About tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate

tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate (PubChem CID 162751850) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate
PubChem CID162751850
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Nametert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate
SMILESCC(C)Oc1cc(C(=O)OC(C)(C)C)ccc1NCc1cc(C2CC2)cc(C2CC2)c1
InChIInChI=1S/C27H35NO3/c1-17(2)30-25-15-21(26(29)31-27(3,4)5)10-11-24(25)28-16-18-12-22(19-6-7-19)14-23(13-18)20-8-9-20/h10-15,17,19-20,28H,6-9,16H2,1-5H3
InChIKeyBSILHABYJZIAGV-UHFFFAOYSA-N
XLogP6.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate 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

tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate
CID 162751846
tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate
CID 162751704
2-cyclopropyloxy-N-[(3,5-dicyclopropylphenyl)methyl]-4-(4,4-dimethylpent-1-en-2-yl)aniline
CID 166728028
tert-butyl 4-(4-formamido-3-propan-2-yloxyphenyl)piperidine-1-carboxylate
CID 101043182
methyl 4-cyclopropyl-2-propan-2-yloxybenzoate
CID 90423653
tert-butyl 4-[(3,5-dicyclopropylphenyl)methyl-[2-[fluoro-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-ethoxybenzoate
CID 156851815
methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate
CID 46853429
methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 121360358
tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate
CID 70352105
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
tert-butyl N-[(3-acetamido-4-propan-2-yloxyphenyl)methyl]carbamate
CID 70852333
tert-butyl 4-bromo-3-ethoxybenzoate
CID 146034938

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate?
The IUPAC name of tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate (CID 162751850) is tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate.
What is the SMILES notation for tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate?
The canonical SMILES for tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate is CC(C)Oc1cc(C(=O)OC(C)(C)C)ccc1NCc1cc(C2CC2)cc(C2CC2)c1.
What is the InChIKey of tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate?
The InChIKey is BSILHABYJZIAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3/c1-17(2)30-25-15-21(26(29)31-27(3,4)5)10-11-24(25)28-16-18-12-22(19-6-7-19)14-23(13-18)20-8-9-20/h10-15,17,19-20,28H,6-9,16H2,1-5H3.
What are the key properties of tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate?
tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate has a molecular weight of 421.58 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate is sourced from PubChem (CID 162751850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).