ethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate

C31H39NO7 — CID 21034898

IUPACethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate
SMILESCCOC(=O)N(CC(OC)OC)C(Cc1cccc(OCC)c1)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C31H39NO7/c1-6-37-26-15-11-14-24(18-26)19-27(32(31(33)38-7-2)21-30(35-4)36-5)25-16-17-28(29(20-25)34-3)39-22-23-12-9-8-10-13-23/h8-18,20,27,30H,6-7,19,21-22H2,1-5H3
InChIKeyLYYRNWNVYIZJDS-UHFFFAOYSA-N
MW537.65 g/mol
LogP6.03
Rot. Bonds15

About ethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate

ethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate (PubChem CID 21034898) has the molecular formula C31H39NO7 and a molecular weight of 537.65 g/mol. Its IUPAC name is ethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate
PubChem CID21034898
Molecular FormulaC31H39NO7
Molecular Weight537.65 g/mol
Exact Mass537.27
IUPAC Nameethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate
SMILESCCOC(=O)N(CC(OC)OC)C(Cc1cccc(OCC)c1)c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C31H39NO7/c1-6-37-26-15-11-14-24(18-26)19-27(32(31(33)38-7-2)21-30(35-4)36-5)25-16-17-28(29(20-25)34-3)39-22-23-12-9-8-10-13-23/h8-18,20,27,30H,6-7,19,21-22H2,1-5H3
InChIKeyLYYRNWNVYIZJDS-UHFFFAOYSA-N
XLogP6.03
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethoxyethyl-[1-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenylethyl]carbamic acid
CID 22048394
N'-(4-ethoxybenzoyl)-3-methoxy-4-phenylmethoxybenzohydrazide
CID 9492724
3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one
CID 82185007
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 1271468
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
2-aminoethyl-[(3-methoxy-4-phenylmethoxyphenyl)-phenylmethyl]carbamic acid
CID 69394219
3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 3466163
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate
CID 171867271
(S)-(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methanol
CID 129384165
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
1-(3-methoxy-4-phenylmethoxyphenyl)-N-propylpropan-1-amine
CID 133207496

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate?
The IUPAC name of ethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate (CID 21034898) is ethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for ethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate?
The canonical SMILES for ethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate is CCOC(=O)N(CC(OC)OC)C(Cc1cccc(OCC)c1)c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of ethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate?
The InChIKey is LYYRNWNVYIZJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO7/c1-6-37-26-15-11-14-24(18-26)19-27(32(31(33)38-7-2)21-30(35-4)36-5)25-16-17-28(29(20-25)34-3)39-22-23-12-9-8-10-13-23/h8-18,20,27,30H,6-7,19,21-22H2,1-5H3.
What are the key properties of ethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate?
ethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate has a molecular weight of 537.65 g/mol, XLogP of 6.03, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,2-dimethoxyethyl)-N-[2-(3-ethoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 21034898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).