N-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide

C18H22N4O4 — CID 17191785

IUPACN-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCC(=O)N(CCC#N)CCC#N)c1
InChIInChI=1S/C18H22N4O4/c1-25-15-11-14(12-16(13-15)26-2)18(24)21-8-5-17(23)22(9-3-6-19)10-4-7-20/h11-13H,3-5,8-10H2,1-2H3,(H,21,24)
InChIKeyNPERGTJGVYTASW-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.48
Rot. Bonds10

About N-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide

N-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide (PubChem CID 17191785) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide
PubChem CID17191785
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC NameN-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCC(=O)N(CCC#N)CCC#N)c1
InChIInChI=1S/C18H22N4O4/c1-25-15-11-14(12-16(13-15)26-2)18(24)21-8-5-17(23)22(9-3-6-19)10-4-7-20/h11-13H,3-5,8-10H2,1-2H3,(H,21,24)
InChIKeyNPERGTJGVYTASW-UHFFFAOYSA-N
XLogP1.48
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyanopropyl)-3,5-dimethoxybenzamide
CID 62668308
N-[4-[(3,5-dimethoxybenzoyl)amino]butyl]-3,5-dimethoxybenzamide
CID 2933573
N-[3-(N-ethylanilino)-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191668
N-[2-[acetyl(propyl)amino]ethyl]-3,5-dimethoxybenzamide
CID 113051850
N,N-bis(2-cyanoethyl)-3-methoxybenzamide
CID 4626859
N-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-3,5-dihydroxybenzamide
CID 108539471
N-(3-anilino-3-oxopropyl)-3,5-dimethoxybenzamide
CID 17191598
N-[2-(butanoylamino)ethyl]-3,5-dimethoxybenzamide
CID 108571368
N-ethyl-3,5-dimethoxybenzamide
CID 4286127
N-(2-aminooxyethyl)-3,5-dimethoxybenzamide
CID 92931838
3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62663294
N-[2-[2-cyanoethyl(methyl)sulfamoyl]ethyl]-3-methoxybenzamide
CID 7617970

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide (CID 17191785) is N-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCCC(=O)N(CCC#N)CCC#N)c1.
What is the InChIKey of N-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide?
The InChIKey is NPERGTJGVYTASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-25-15-11-14(12-16(13-15)26-2)18(24)21-8-5-17(23)22(9-3-6-19)10-4-7-20/h11-13H,3-5,8-10H2,1-2H3,(H,21,24).
What are the key properties of N-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide?
N-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide has a molecular weight of 358.40 g/mol, XLogP of 1.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(2-cyanoethyl)amino]-3-oxopropyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 17191785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).