ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate

C23H29N3O5 — CID 8557018

IUPACethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)CC(=O)N[C@@H](c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C23H29N3O5/c1-4-26(16-21(28)25-23(29)31-5-2)15-20(27)24-22(17-9-7-6-8-10-17)18-11-13-19(30-3)14-12-18/h6-14,22H,4-5,15-16H2,1-3H3,(H,24,27)(H,25,28,29)/t22-/m0/s1
InChIKeySCQVVSNAOIJHKE-QFIPXVFZSA-N
MW427.50 g/mol
LogP2.50
Rot. Bonds10

About ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate

ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate (PubChem CID 8557018) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate
PubChem CID8557018
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Nameethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)CC(=O)N[C@@H](c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C23H29N3O5/c1-4-26(16-21(28)25-23(29)31-5-2)15-20(27)24-22(17-9-7-6-8-10-17)18-11-13-19(30-3)14-12-18/h6-14,22H,4-5,15-16H2,1-3H3,(H,24,27)(H,25,28,29)/t22-/m0/s1
InChIKeySCQVVSNAOIJHKE-QFIPXVFZSA-N
XLogP2.50
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[bis(4-methoxyphenyl)methyl]-2-[butyl(ethyl)amino]acetamide
CID 34603328
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 8692831
N-[bis(4-methoxyphenyl)methyl]-2-(dipropylamino)acetamide
CID 34600383
2-[benzyl(propan-2-yl)amino]-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 18267543
ethyl N-[2-[[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl]-ethylamino]acetyl]carbamate
CID 8905009
ethyl N-[2-[[2-(dibenzylamino)-2-oxoethyl]-ethylamino]acetyl]carbamate
CID 8905436
[(S)-(4-methoxyphenyl)-phenylmethyl]urea
CID 870966
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8520427
ethyl N-[(4-methylphenyl)-phenylmethyl]carbamate
CID 50917501
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8509675
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-phenylpropanamide
CID 891641
3-[[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119911529

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate (CID 8557018) is ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate is CCOC(=O)NC(=O)CN(CC)CC(=O)N[C@@H](c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate?
The InChIKey is SCQVVSNAOIJHKE-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-4-26(16-21(28)25-23(29)31-5-2)15-20(27)24-22(17-9-7-6-8-10-17)18-11-13-19(30-3)14-12-18/h6-14,22H,4-5,15-16H2,1-3H3,(H,24,27)(H,25,28,29)/t22-/m0/s1.
What are the key properties of ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate?
ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate has a molecular weight of 427.50 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[ethyl-[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]amino]acetyl]carbamate is sourced from PubChem (CID 8557018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).