N-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide

C16H22ClN3O2 — CID 70424999

IUPACN-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide
SMILESCOc1cc(Cl)c(C#N)cc1C(=O)NCC(C)NC(C)(C)C
InChIInChI=1S/C16H22ClN3O2/c1-10(20-16(2,3)4)9-19-15(21)12-6-11(8-18)13(17)7-14(12)22-5/h6-7,10,20H,9H2,1-5H3,(H,19,21)
InChIKeyGEDZJGOOBAIECO-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.73
Rot. Bonds5

About N-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide

N-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide (PubChem CID 70424999) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is N-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide
PubChem CID70424999
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC NameN-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide
SMILESCOc1cc(Cl)c(C#N)cc1C(=O)NCC(C)NC(C)(C)C
InChIInChI=1S/C16H22ClN3O2/c1-10(20-16(2,3)4)9-19-15(21)12-6-11(8-18)13(17)7-14(12)22-5/h6-7,10,20H,9H2,1-5H3,(H,19,21)
InChIKeyGEDZJGOOBAIECO-UHFFFAOYSA-N
XLogP2.73
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 70423679
4-acetyl-2-chloro-5-methoxybenzonitrile
CID 171002547
N-(4-chloro-2-methylbutyl)-2,4,5-trimethoxybenzamide
CID 114306196
N-(2,2-dimethylpropyl)-2,4-dimethoxy-5-propan-2-ylbenzamide
CID 134212806
5-chloro-N-(2-hydroxy-4-methylpentyl)-4-iodo-2-methoxybenzamide
CID 103771614
propan-2-yl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylpropanoate
CID 119809764
ethyl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylpropanoate;hydrochloride
CID 119789268
N-(2-aminoethyl)-4,5-dichloro-2-methoxybenzamide;hydrochloride
CID 119384245
2-methoxy-N-[2-(methylamino)propyl]benzamide
CID 103512789
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
CID 131393938
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
N-(3-chloro-4-cyanophenyl)-5-fluoro-2-methoxybenzamide
CID 31115517

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide?
The IUPAC name of N-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide (CID 70424999) is N-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide.
What is the SMILES notation for N-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide?
The canonical SMILES for N-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide is COc1cc(Cl)c(C#N)cc1C(=O)NCC(C)NC(C)(C)C.
What is the InChIKey of N-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide?
The InChIKey is GEDZJGOOBAIECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-10(20-16(2,3)4)9-19-15(21)12-6-11(8-18)13(17)7-14(12)22-5/h6-7,10,20H,9H2,1-5H3,(H,19,21).
What are the key properties of N-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide?
N-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide has a molecular weight of 323.82 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide is sourced from PubChem (CID 70424999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).