methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene

C31H39N3O3 — CID 144843117

IUPACmethanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene
SMILESC(#Cc1ccccc1)c1ccccc1.CO.COc1cccc(NC(=O)N2CCCCNCCCC2)c1
InChIInChI=1S/C16H25N3O2.C14H10.CH4O/c1-21-15-8-6-7-14(13-15)18-16(20)19-11-4-2-9-17-10-3-5-12-19;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2/h6-8,13,17H,2-5,9-12H2,1H3,(H,18,20);1-10H;2H,1H3
InChIKeyBRSCYYQOSMIPOI-UHFFFAOYSA-N
MW501.67 g/mol
LogP5.39
Rot. Bonds2

About methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene

methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene (PubChem CID 144843117) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene.

Molecular Properties

Compound Namemethanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene
PubChem CID144843117
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Namemethanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene
SMILESC(#Cc1ccccc1)c1ccccc1.CO.COc1cccc(NC(=O)N2CCCCNCCCC2)c1
InChIInChI=1S/C16H25N3O2.C14H10.CH4O/c1-21-15-8-6-7-14(13-15)18-16(20)19-11-4-2-9-17-10-3-5-12-19;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2/h6-8,13,17H,2-5,9-12H2,1H3,(H,18,20);1-10H;2H,1H3
InChIKeyBRSCYYQOSMIPOI-UHFFFAOYSA-N
XLogP5.39
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene
CID 144843104
methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;4-phenylpyridine
CID 144843100
N-(4-methoxyphenyl)-1,6-diazacycloundecane-1-carboxamide
CID 144843106
N-(3-methoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 6469276
4-(3-cyanophenyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113113611
N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 169490453
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986
1-isocyanato-3-methoxybenzene;N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine
CID 159106714
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 51515803
4-tert-butyl-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113110333
N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 16771863
N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 47162141

Frequently Asked Questions

What is the IUPAC name of methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene?
The IUPAC name of methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene (CID 144843117) is methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene.
What is the SMILES notation for methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene?
The canonical SMILES for methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene is C(#Cc1ccccc1)c1ccccc1.CO.COc1cccc(NC(=O)N2CCCCNCCCC2)c1.
What is the InChIKey of methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene?
The InChIKey is BRSCYYQOSMIPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.C14H10.CH4O/c1-21-15-8-6-7-14(13-15)18-16(20)19-11-4-2-9-17-10-3-5-12-19;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2/h6-8,13,17H,2-5,9-12H2,1H3,(H,18,20);1-10H;2H,1H3.
What are the key properties of methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene?
methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene has a molecular weight of 501.67 g/mol, XLogP of 5.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene is sourced from PubChem (CID 144843117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).