tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate

C24H32N2O5 — CID 9226000

IUPACtert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
SMILESCOc1cc(CN(C)C(=O)CCNC(=O)OC(C)(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-23(28)25-14-13-22(27)26(4)16-19-11-12-20(21(15-19)29-5)30-17-18-9-7-6-8-10-18/h6-12,15H,13-14,16-17H2,1-5H3,(H,25,28)
InChIKeyLXLPNVBMVXQARE-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.15
Rot. Bonds9

About tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate (PubChem CID 9226000) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
PubChem CID9226000
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Nametert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
SMILESCOc1cc(CN(C)C(=O)CCNC(=O)OC(C)(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-23(28)25-14-13-22(27)26(4)16-19-11-12-20(21(15-19)29-5)30-17-18-9-7-6-8-10-18/h6-12,15H,13-14,16-17H2,1-5H3,(H,25,28)
InChIKeyLXLPNVBMVXQARE-UHFFFAOYSA-N
XLogP4.15
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate
CID 11713374
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215
tert-butyl N-[3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9277344
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-2-phenylmethoxybenzamide
CID 8933781
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 9468010
tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 31152856
tert-butyl N-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]carbamate
CID 59596853
trans-[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230416
tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate
CID 59799969
[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290865
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylacetamide
CID 17430469
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylcyclopentanecarboxamide
CID 9118265

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate (CID 9226000) is tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate is COc1cc(CN(C)C(=O)CCNC(=O)OC(C)(C)C)ccc1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate?
The InChIKey is LXLPNVBMVXQARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-24(2,3)31-23(28)25-14-13-22(27)26(4)16-19-11-12-20(21(15-19)29-5)30-17-18-9-7-6-8-10-18/h6-12,15H,13-14,16-17H2,1-5H3,(H,25,28).
What are the key properties of tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate has a molecular weight of 428.53 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 9226000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).