ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine

C27H34N4O3 — CID 171822532

IUPACethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine
SMILESC#CCNC.CC.[H]/N=C1\C=CC=C(C2(NC(=O)c3ccccc3CNC(=O)C=O)CC2)\C1=C\C
InChIInChI=1S/C21H21N3O3.C4H7N.C2H6/c1-2-15-17(8-5-9-18(15)22)21(10-11-21)24-20(27)16-7-4-3-6-14(16)12-23-19(26)13-25;1-3-4-5-2;1-2/h2-9,13,22H,10-12H2,1H3,(H,23,26)(H,24,27);1,5H,4H2,2H3;1-2H3/b15-2-,22-18+;;
InChIKeyPWXCQWSHWRLKAG-JIZLYIEYSA-N
MW462.59 g/mol
LogP3.09
Rot. Bonds7

About ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine

ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine (PubChem CID 171822532) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine.

Molecular Properties

Compound Nameethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine
PubChem CID171822532
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Nameethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine
SMILESC#CCNC.CC.[H]/N=C1\C=CC=C(C2(NC(=O)c3ccccc3CNC(=O)C=O)CC2)\C1=C\C
InChIInChI=1S/C21H21N3O3.C4H7N.C2H6/c1-2-15-17(8-5-9-18(15)22)21(10-11-21)24-20(27)16-7-4-3-6-14(16)12-23-19(26)13-25;1-3-4-5-2;1-2/h2-9,13,22H,10-12H2,1H3,(H,23,26)(H,24,27);1,5H,4H2,2H3;1-2H3/b15-2-,22-18+;;
InChIKeyPWXCQWSHWRLKAG-JIZLYIEYSA-N
XLogP3.09
TPSA111.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine with MolForge

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Related Compounds

N-[[2-[[[1-[3-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-phosphanylphenyl]cyclopropyl]amino]-cyclobutylidenemethyl]phenyl]methyl]-2-oxoacetamide;N-methylprop-2-yn-1-amine
CID 171821369
N'-[[2-[[1-[3-[(Z)-2-amino-4-cyclopropyliminopent-2-en-3-yl]-5-chlorophenyl]cyclopropyl]carbamoyl]phenyl]methyl]-N-prop-2-ynyloxamide
CID 171822050
2-[2-(methylamino)ethyl]-N-pent-4-ynylbenzamide
CID 114160142
N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide
CID 171821633
N-[[2-[[1-[3-[(Z,3E)-1-amino-3-(1-fluoroethylimino)prop-1-en-2-yl]naphthalen-1-yl]cyclopropyl]carbamothioyl]phenyl]methyl]-2-oxoacetamide;2-(methylamino)acetonitrile
CID 171822362
N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol
CID 171821755
2-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 22262718
(Z)-3-[3-chloro-5-(1-methylcyclopropyl)phenyl]-4-cyclopropyliminopent-2-en-2-amine;N-methylprop-2-yn-1-amine;2-[(2-prop-1-en-2-ylphenyl)methylamino]prop-2-enal
CID 171822206
N-methyl-2-(prop-2-ynylamino)benzamide
CID 130634693
CID 171822118
CID 171822118
N-[(2-acetyl-4-methoxyphenyl)methyl]-2-oxoacetamide;(Z)-3-cyclopropylimino-2-[4-(1-methylcyclopropyl)naphthalen-2-yl]prop-1-en-1-amine;ethane;3-fluorohexane;2-(methylamino)acetonitrile
CID 171822333
2-[[(1-methylcyclopropyl)amino]methyl]benzoic acid
CID 103264014

Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine?
The IUPAC name of ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine (CID 171822532) is ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine.
What is the SMILES notation for ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine?
The canonical SMILES for ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine is C#CCNC.CC.[H]/N=C1\C=CC=C(C2(NC(=O)c3ccccc3CNC(=O)C=O)CC2)\C1=C\C.
What is the InChIKey of ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine?
The InChIKey is PWXCQWSHWRLKAG-JIZLYIEYSA-N. The full InChI is InChI=1S/C21H21N3O3.C4H7N.C2H6/c1-2-15-17(8-5-9-18(15)22)21(10-11-21)24-20(27)16-7-4-3-6-14(16)12-23-19(26)13-25;1-3-4-5-2;1-2/h2-9,13,22H,10-12H2,1H3,(H,23,26)(H,24,27);1,5H,4H2,2H3;1-2H3/b15-2-,22-18+;;.
What are the key properties of ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine?
ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine has a molecular weight of 462.59 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[1-[(6Z)-6-ethylidene-5-iminocyclohexa-1,3-dien-1-yl]cyclopropyl]-2-[(oxaldehydoylamino)methyl]benzamide;N-methylprop-2-yn-1-amine is sourced from PubChem (CID 171822532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).