N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide

C18H17NO4 — CID 91398084

IUPACN-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
SMILESC#Cc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C18H17NO4/c1-5-12-6-8-14(9-7-12)19-18(20)13-10-15(21-2)17(23-4)16(11-13)22-3/h1,6-11H,2-4H3,(H,19,20)
InChIKeyIVVDAANFWCBVSM-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.95
Rot. Bonds5

About N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide

N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide (PubChem CID 91398084) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
PubChem CID91398084
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC NameN-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
SMILESC#Cc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C18H17NO4/c1-5-12-6-8-14(9-7-12)19-18(20)13-10-15(21-2)17(23-4)16(11-13)22-3/h1,6-11H,2-4H3,(H,19,20)
InChIKeyIVVDAANFWCBVSM-UHFFFAOYSA-N
XLogP2.95
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-3,4,5-trimethoxybenzamide
CID 692739
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
N-[4-(1-hydroxyethyl)phenyl]-3,4,5-trimethoxybenzamide
CID 91676904
3,4,5-trimethoxy-N-(4-phenyldiazenylphenyl)benzamide
CID 3504342
3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 17193980
3,4,5-trimethoxy-N-[4-(2-methylpropylamino)phenyl]benzamide
CID 112980351
N-(4-cyanophenyl)-3,5-dimethoxy-4-methylbenzamide
CID 8009162
3,5-diamino-N-(4-ethynylphenyl)benzamide
CID 59572021
3-chloro-4,5-dimethoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679409
(E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 21486337
2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid
CID 2974192
N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5-trimethoxybenzamide
CID 4024378

Frequently Asked Questions

What is the IUPAC name of N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide (CID 91398084) is N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide is C#Cc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide?
The InChIKey is IVVDAANFWCBVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-5-12-6-8-14(9-7-12)19-18(20)13-10-15(21-2)17(23-4)16(11-13)22-3/h1,6-11H,2-4H3,(H,19,20).
What are the key properties of N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide?
N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide has a molecular weight of 311.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 91398084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).