tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate

C25H34ClNO4 — CID 171066618

IUPACtert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate
SMILESCCOC(CCN(Cc1ccc(-c2ccccc2)c(Cl)c1)C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C25H34ClNO4/c1-6-29-23(30-7-2)15-16-27(24(28)31-25(3,4)5)18-19-13-14-21(22(26)17-19)20-11-9-8-10-12-20/h8-14,17,23H,6-7,15-16,18H2,1-5H3
InChIKeyLDRAOBRGLBOESF-UHFFFAOYSA-N
MW448.00 g/mol
LogP6.53
Rot. Bonds10

About tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate

tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate (PubChem CID 171066618) has the molecular formula C25H34ClNO4 and a molecular weight of 448.00 g/mol. Its IUPAC name is tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate
PubChem CID171066618
Molecular FormulaC25H34ClNO4
Molecular Weight448.00 g/mol
Exact Mass447.22
IUPAC Nametert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate
SMILESCCOC(CCN(Cc1ccc(-c2ccccc2)c(Cl)c1)C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C25H34ClNO4/c1-6-29-23(30-7-2)15-16-27(24(28)31-25(3,4)5)18-19-13-14-21(22(26)17-19)20-11-9-8-10-12-20/h8-14,17,23H,6-7,15-16,18H2,1-5H3
InChIKeyLDRAOBRGLBOESF-UHFFFAOYSA-N
XLogP6.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.00
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 171066402
tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate
CID 70963514
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
tert-butyl N-[(4-amino-3-chlorophenyl)methyl]-N-ethylcarbamate
CID 155923548
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 171066356
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(4-oxobutyl)carbamate
CID 171066011
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate
CID 167461963
methyl 6-[3-[3-[(3-chloro-4-phenylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]propyl]-5-oxobenzo[c][2,6]naphthyridine-8-carboxylate
CID 171066249
2-[4-[[2-(2,6-dichlorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]acetic acid
CID 67165981

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate?
The IUPAC name of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate (CID 171066618) is tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate is CCOC(CCN(Cc1ccc(-c2ccccc2)c(Cl)c1)C(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate?
The InChIKey is LDRAOBRGLBOESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClNO4/c1-6-29-23(30-7-2)15-16-27(24(28)31-25(3,4)5)18-19-13-14-21(22(26)17-19)20-11-9-8-10-12-20/h8-14,17,23H,6-7,15-16,18H2,1-5H3.
What are the key properties of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate?
tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate has a molecular weight of 448.00 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-(3,3-diethoxypropyl)carbamate is sourced from PubChem (CID 171066618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).