N-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide

C22H26N4O6 — CID 1276901

IUPACN-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide
SMILESCCOc1cc(NC(C)=O)ccc1C(=O)NN[C@H](C#N)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26N4O6/c1-6-32-18-11-15(24-13(2)27)7-8-16(18)22(28)26-25-17(12-23)14-9-19(29-3)21(31-5)20(10-14)30-4/h7-11,17,25H,6H2,1-5H3,(H,24,27)(H,26,28)/t17-/m1/s1
InChIKeyGTSUKUGHZWPXLQ-QGZVFWFLSA-N
MW442.47 g/mol
LogP2.57
Rot. Bonds10

About N-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide

N-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide (PubChem CID 1276901) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is N-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide
PubChem CID1276901
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC NameN-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide
SMILESCCOc1cc(NC(C)=O)ccc1C(=O)NN[C@H](C#N)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H26N4O6/c1-6-32-18-11-15(24-13(2)27)7-8-16(18)22(28)26-25-17(12-23)14-9-19(29-3)21(31-5)20(10-14)30-4/h7-11,17,25H,6H2,1-5H3,(H,24,27)(H,26,28)/t17-/m1/s1
InChIKeyGTSUKUGHZWPXLQ-QGZVFWFLSA-N
XLogP2.57
TPSA130.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[cyano-(4-hydroxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide
CID 3869345
N-[4-[[[(R)-cyano-(4-methylsulfanylphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide
CID 1276906
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
N'-(2-ethoxybenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 4926525
2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 43115147
4-ethoxy-3-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26698623
4-acetamido-2-ethoxy-N-[(4Z)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]benzamide
CID 5472082
N-(3,4-diethoxyphenyl)-2-(3,4,5-trimethoxyanilino)acetamide
CID 55362391
N-(4-acetyl-3-methoxyphenyl)acetamide
CID 13221159
N-(4-ethoxy-3-methoxyphenyl)-2,4,5-trimethoxybenzamide
CID 9103295
5-acetamido-N-(cyanomethyl)-2-methoxybenzamide
CID 82479761
1-N,4-N-bis(4-ethoxy-3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 24645019

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide?
The IUPAC name of N-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide (CID 1276901) is N-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide.
What is the SMILES notation for N-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide?
The canonical SMILES for N-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide is CCOc1cc(NC(C)=O)ccc1C(=O)NN[C@H](C#N)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide?
The InChIKey is GTSUKUGHZWPXLQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-6-32-18-11-15(24-13(2)27)7-8-16(18)22(28)26-25-17(12-23)14-9-19(29-3)21(31-5)20(10-14)30-4/h7-11,17,25H,6H2,1-5H3,(H,24,27)(H,26,28)/t17-/m1/s1.
What are the key properties of N-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide?
N-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide has a molecular weight of 442.47 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(S)-cyano-(3,4,5-trimethoxyphenyl)methyl]amino]carbamoyl]-3-ethoxyphenyl]acetamide is sourced from PubChem (CID 1276901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).