N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene

C33H44N4O2 — CID 144843104

IUPACN-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene
SMILESC(#Cc1ccccc1)c1ccccc1.CCNC.COc1ccc(NC(=O)N2CCCCNCCCC2)cc1
InChIInChI=1S/C16H25N3O2.C14H10.C3H9N/c1-21-15-8-6-14(7-9-15)18-16(20)19-12-4-2-10-17-11-3-5-13-19;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-3-4-2/h6-9,17H,2-5,10-13H2,1H3,(H,18,20);1-10H;4H,3H2,1-2H3
InChIKeyAPKQNMYLQDKLCK-UHFFFAOYSA-N
MW528.74 g/mol
LogP6.00
Rot. Bonds3

About N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene

N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene (PubChem CID 144843104) has the molecular formula C33H44N4O2 and a molecular weight of 528.74 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene
PubChem CID144843104
Molecular FormulaC33H44N4O2
Molecular Weight528.74 g/mol
Exact Mass528.35
IUPAC NameN-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene
SMILESC(#Cc1ccccc1)c1ccccc1.CCNC.COc1ccc(NC(=O)N2CCCCNCCCC2)cc1
InChIInChI=1S/C16H25N3O2.C14H10.C3H9N/c1-21-15-8-6-14(7-9-15)18-16(20)19-12-4-2-10-17-11-3-5-13-19;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-3-4-2/h6-9,17H,2-5,10-13H2,1H3,(H,18,20);1-10H;4H,3H2,1-2H3
InChIKeyAPKQNMYLQDKLCK-UHFFFAOYSA-N
XLogP6.00
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 56.00
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-diazacycloundecane-1-carboxamide
CID 144843106
methanol;N-(3-methoxyphenyl)-1,6-diazecane-1-carboxamide;2-phenylethynylbenzene
CID 144843117
N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 16771863
methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;4-phenylpyridine
CID 144843100
1,3-diphenylpyrrole;methanol;N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide
CID 144843125
(8R,9R,10R)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669400
(8R,9S,10S)-N-(4-methoxyphenyl)-10-(methylaminomethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 118072222
2-[(8R,9S,10R)-6-[(4-methoxyphenyl)carbamoyl]-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]acetic acid
CID 122600382
1-N-(4-methoxyphenyl)-4-N-methyl-1,4-diazepane-1,4-dicarboxamide
CID 23800038
N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 82087160
(8R,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 86282873
(8R,9S,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 118065266

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene?
The IUPAC name of N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene (CID 144843104) is N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene.
What is the SMILES notation for N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene?
The canonical SMILES for N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene is C(#Cc1ccccc1)c1ccccc1.CCNC.COc1ccc(NC(=O)N2CCCCNCCCC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene?
The InChIKey is APKQNMYLQDKLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.C14H10.C3H9N/c1-21-15-8-6-14(7-9-15)18-16(20)19-12-4-2-10-17-11-3-5-13-19;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-3-4-2/h6-9,17H,2-5,10-13H2,1H3,(H,18,20);1-10H;4H,3H2,1-2H3.
What are the key properties of N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene?
N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene has a molecular weight of 528.74 g/mol, XLogP of 6.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-1,6-diazecane-1-carboxamide;N-methylethanamine;2-phenylethynylbenzene is sourced from PubChem (CID 144843104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).