acetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one

C29H35F2N5O4 — CID 142011007

IUPACacetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
SMILESC#C.COc1ccc(/N=C(\N)NC(=O)c2cc(F)cc(F)c2)cc1.O=C(CN1CCCCCC1=O)N1CCCC1
InChIInChI=1S/C15H13F2N3O2.C12H20N2O2.C2H2/c1-22-13-4-2-12(3-5-13)19-15(18)20-14(21)9-6-10(16)8-11(17)7-9;15-11-6-2-1-3-9-14(11)10-12(16)13-7-4-5-8-13;1-2/h2-8H,1H3,(H3,18,19,20,21);1-10H2;1-2H
InChIKeyLMNVGUCJZPKOCJ-UHFFFAOYSA-N
MW555.63 g/mol
LogP3.61
Rot. Bonds5

About acetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one

acetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (PubChem CID 142011007) has the molecular formula C29H35F2N5O4 and a molecular weight of 555.63 g/mol. Its IUPAC name is acetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.

Molecular Properties

Compound Nameacetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
PubChem CID142011007
Molecular FormulaC29H35F2N5O4
Molecular Weight555.63 g/mol
Exact Mass555.27
IUPAC Nameacetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
SMILESC#C.COc1ccc(/N=C(\N)NC(=O)c2cc(F)cc(F)c2)cc1.O=C(CN1CCCCCC1=O)N1CCCC1
InChIInChI=1S/C15H13F2N3O2.C12H20N2O2.C2H2/c1-22-13-4-2-12(3-5-13)19-15(18)20-14(21)9-6-10(16)8-11(17)7-9;15-11-6-2-1-3-9-14(11)10-12(16)13-7-4-5-8-13;1-2/h2-8H,1H3,(H3,18,19,20,21);1-10H2;1-2H
InChIKeyLMNVGUCJZPKOCJ-UHFFFAOYSA-N
XLogP3.61
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 53.61
H-Bond Donors ≤ 52
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

acetylene;3,4-difluoro-N-[N'-(3-methylphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 142011630
acetylene;1-cyano-2-(4-ethoxyphenyl)guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 142011742
acetylene;1-cyano-2-[3-(methylamino)phenyl]guanidine;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 142011399
1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 33365745
acetylene;molecular hydrogen;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one;4-phenylmethoxybutyl N-[N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]carbamate
CID 142011303
1-[2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
CID 72866406
acetylene;1-cyano-2-(2-methyl-1-benzofuran-5-yl)guanidine;4-[2-(2-oxoazepan-1-yl)acetyl]piperazine-1-carbaldehyde
CID 142011375
N-[4-(3-methoxyphenyl)phenyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxamide
CID 45207506
1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one
CID 62025171
3-chloro-N-[N'-(4-methoxyphenyl)carbamimidoyl]-5-methylbenzamide;propane
CID 142010859
acetylene;1-cyano-2-(3-methylphenyl)guanidine;1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]azepan-2-one
CID 142011669
3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577993

Frequently Asked Questions

What is the IUPAC name of acetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The IUPAC name of acetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (CID 142011007) is acetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.
What is the SMILES notation for acetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The canonical SMILES for acetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is C#C.COc1ccc(/N=C(\N)NC(=O)c2cc(F)cc(F)c2)cc1.O=C(CN1CCCCCC1=O)N1CCCC1.
What is the InChIKey of acetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The InChIKey is LMNVGUCJZPKOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O2.C12H20N2O2.C2H2/c1-22-13-4-2-12(3-5-13)19-15(18)20-14(21)9-6-10(16)8-11(17)7-9;15-11-6-2-1-3-9-14(11)10-12(16)13-7-4-5-8-13;1-2/h2-8H,1H3,(H3,18,19,20,21);1-10H2;1-2H.
What are the key properties of acetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
acetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one has a molecular weight of 555.63 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3,5-difluoro-N-[N'-(4-methoxyphenyl)carbamimidoyl]benzamide;1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is sourced from PubChem (CID 142011007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).