N-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide

C19H26N4O4 — CID 133114043

IUPACN-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCCN([C@@H]3COC[C@H]3O)CC2)cc1C#N
InChIInChI=1S/C19H26N4O4/c1-2-27-18-5-4-15(10-14(18)11-20)21-19(25)23-7-3-6-22(8-9-23)16-12-26-13-17(16)24/h4-5,10,16-17,24H,2-3,6-9,12-13H2,1H3,(H,21,25)/t16-,17-/m1/s1
InChIKeyQNJRDBQUGGPWHW-IAGOWNOFSA-N
MW374.44 g/mol
LogP1.26
Rot. Bonds4

About N-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide

N-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide (PubChem CID 133114043) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
PubChem CID133114043
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC NameN-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCCN([C@@H]3COC[C@H]3O)CC2)cc1C#N
InChIInChI=1S/C19H26N4O4/c1-2-27-18-5-4-15(10-14(18)11-20)21-19(25)23-7-3-6-22(8-9-23)16-12-26-13-17(16)24/h4-5,10,16-17,24H,2-3,6-9,12-13H2,1H3,(H,21,25)/t16-,17-/m1/s1
InChIKeyQNJRDBQUGGPWHW-IAGOWNOFSA-N
XLogP1.26
TPSA98.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide (CID 133114043) is N-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide is CCOc1ccc(NC(=O)N2CCCN([C@@H]3COC[C@H]3O)CC2)cc1C#N.
What is the InChIKey of N-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is QNJRDBQUGGPWHW-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-2-27-18-5-4-15(10-14(18)11-20)21-19(25)23-7-3-6-22(8-9-23)16-12-26-13-17(16)24/h4-5,10,16-17,24H,2-3,6-9,12-13H2,1H3,(H,21,25)/t16-,17-/m1/s1.
What are the key properties of N-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide?
N-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-ethoxyphenyl)-4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 133114043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).