4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane

C37H54N4O3 — CID 142923917

IUPAC4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane
SMILESCC.CC.CC(C)C(NC=O)NC(=O)C1=CC=C(C#Cc2ccc(NC(=O)CNCc3ccccc3)cc2)CC1.CCCC
InChIInChI=1S/C29H32N4O3.C4H10.2C2H6/c1-21(2)28(31-20-34)33-29(36)25-14-10-22(11-15-25)8-9-23-12-16-26(17-13-23)32-27(35)19-30-18-24-6-4-3-5-7-24;1-3-4-2;2*1-2/h3-7,10,12-14,16-17,20-21,28,30H,11,15,18-19H2,1-2H3,(H,31,34)(H,32,35)(H,33,36);3-4H2,1-2H3;2*1-2H3
InChIKeyWOTYUPARJIZQFS-UHFFFAOYSA-N
MW602.86 g/mol
LogP7.12
Rot. Bonds11

About 4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane

4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane (PubChem CID 142923917) has the molecular formula C37H54N4O3 and a molecular weight of 602.86 g/mol. Its IUPAC name is 4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane.

Molecular Properties

Compound Name4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane
PubChem CID142923917
Molecular FormulaC37H54N4O3
Molecular Weight602.86 g/mol
Exact Mass602.42
IUPAC Name4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane
SMILESCC.CC.CC(C)C(NC=O)NC(=O)C1=CC=C(C#Cc2ccc(NC(=O)CNCc3ccccc3)cc2)CC1.CCCC
InChIInChI=1S/C29H32N4O3.C4H10.2C2H6/c1-21(2)28(31-20-34)33-29(36)25-14-10-22(11-15-25)8-9-23-12-16-26(17-13-23)32-27(35)19-30-18-24-6-4-3-5-7-24;1-3-4-2;2*1-2/h3-7,10,12-14,16-17,20-21,28,30H,11,15,18-19H2,1-2H3,(H,31,34)(H,32,35)(H,33,36);3-4H2,1-2H3;2*1-2H3
InChIKeyWOTYUPARJIZQFS-UHFFFAOYSA-N
XLogP7.12
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59696996
2-(benzylamino)-N-(4-tert-butylphenyl)acetamide
CID 108996416
2-(benzylamino)-N-(4-iodophenyl)acetamide
CID 2824675
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58343014
4-[2-[4-[[2-[(4-tert-butylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 159620138
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[2-[(3-methylphenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide;methane
CID 159689200
N-ethylethanamine;2-methyl-N-[4-(2-phenylethynyl)phenyl]butanamide
CID 90884698
2-(benzylamino)-N-(4-nitrophenyl)acetamide
CID 2985655
2-[(4-hydroxyphenyl)methylamino]-N-phenylacetamide
CID 115584767
4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]-N-propan-2-ylbenzamide
CID 54837767
N-(4-phenylmethoxyphenyl)-2-(pyridin-4-ylmethylamino)acetamide
CID 108999707
2-[(4-fluorophenyl)methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 108997765

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane?
The IUPAC name of 4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane (CID 142923917) is 4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane.
What is the SMILES notation for 4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane?
The canonical SMILES for 4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane is CC.CC.CC(C)C(NC=O)NC(=O)C1=CC=C(C#Cc2ccc(NC(=O)CNCc3ccccc3)cc2)CC1.CCCC.
What is the InChIKey of 4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane?
The InChIKey is WOTYUPARJIZQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3.C4H10.2C2H6/c1-21(2)28(31-20-34)33-29(36)25-14-10-22(11-15-25)8-9-23-12-16-26(17-13-23)32-27(35)19-30-18-24-6-4-3-5-7-24;1-3-4-2;2*1-2/h3-7,10,12-14,16-17,20-21,28,30H,11,15,18-19H2,1-2H3,(H,31,34)(H,32,35)(H,33,36);3-4H2,1-2H3;2*1-2H3.
What are the key properties of 4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane?
4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane has a molecular weight of 602.86 g/mol, XLogP of 7.12, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-(1-formamido-2-methylpropyl)cyclohexa-1,3-diene-1-carboxamide;butane;ethane is sourced from PubChem (CID 142923917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).