acetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile

C22H25N5O3 — CID 144713052

IUPACacetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile
SMILESC#C.C#N.N/C(=N\c1ccc(C(=O)O)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C19H22N4O3.C2H2.CHN/c20-17(23-14-8-6-12(7-9-14)19(25)26)16-15(10-11-21-18(16)24)22-13-4-2-1-3-5-13;2*1-2/h6-11,13H,1-5H2,(H2,20,23)(H,25,26)(H2,21,22,24);1-2H;1H
InChIKeyJZXPCRLEMMLSFH-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.24
Rot. Bonds5

About acetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile

acetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile (PubChem CID 144713052) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is acetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile.

Molecular Properties

Compound Nameacetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile
PubChem CID144713052
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nameacetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile
SMILESC#C.C#N.N/C(=N\c1ccc(C(=O)O)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C19H22N4O3.C2H2.CHN/c20-17(23-14-8-6-12(7-9-14)19(25)26)16-15(10-11-21-18(16)24)22-13-4-2-1-3-5-13;2*1-2/h6-11,13H,1-5H2,(H2,20,23)(H,25,26)(H2,21,22,24);1-2H;1H
InChIKeyJZXPCRLEMMLSFH-UHFFFAOYSA-N
XLogP3.24
TPSA144.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(S)-4-((5-Guanidino-2-(benzoylamino)-1-oxopentyl)amino)benzoic acid
CID 7010599
4-[[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]amino]benzoic acid
CID 44457941
Bz-Arg-4-Abz-OH.HCl
CID 3017199
4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid
CID 135566387
1-Aza-8-azoniabicyclo[5.4.0]undec-7-ene 4-aminobenzoate
CID 139087982
4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid
CID 75030916
4-[3-[[1-[(E)-2-methyl-3-phenylprop-2-enyl]piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid
CID 24969272
4-Carbamimidoylbenzamide;4-(diaminomethylideneamino)benzoic acid
CID 67821939
4-[[2-(Octanoylamino)-4-oxo-2,3-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methylamino]benzoic acid
CID 70183943
4-(benzylideneamino)benzoic acid;N-ethylethanamine
CID 70363441
4-[3-[[1-(2-Methyl-3-phenylprop-2-enyl)piperidin-4-yl]amino]-2-oxopyrazin-1-yl]benzoic acid
CID 74376013
4-[[[7a-methyl-2-oxo-6-[2-(N'-propan-2-ylcarbamimidoyl)iminoethyl]-4,7-dihydro-1H-indol-3-yl]-cyclohexa-1,3-dien-1-ylmethylidene]amino]benzoic acid
CID 91291796

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile?
The IUPAC name of acetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile (CID 144713052) is acetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile.
What is the SMILES notation for acetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile?
The canonical SMILES for acetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile is C#C.C#N.N/C(=N\c1ccc(C(=O)O)cc1)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of acetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile?
The InChIKey is JZXPCRLEMMLSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.C2H2.CHN/c20-17(23-14-8-6-12(7-9-14)19(25)26)16-15(10-11-21-18(16)24)22-13-4-2-1-3-5-13;2*1-2/h6-11,13H,1-5H2,(H2,20,23)(H,25,26)(H2,21,22,24);1-2H;1H.
What are the key properties of acetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile?
acetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile has a molecular weight of 407.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile is sourced from PubChem (CID 144713052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).