4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide

C14H18ClN3O2 — CID 70423679

IUPAC4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide
SMILESCOc1cc(Cl)c(C#N)cc1C(=O)NCCNC(C)C
InChIInChI=1S/C14H18ClN3O2/c1-9(2)17-4-5-18-14(19)11-6-10(8-16)12(15)7-13(11)20-3/h6-7,9,17H,4-5H2,1-3H3,(H,18,19)
InChIKeyVXYFKUASVVSKQJ-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.95
Rot. Bonds6

About 4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide

4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide (PubChem CID 70423679) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide
PubChem CID70423679
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide
SMILESCOc1cc(Cl)c(C#N)cc1C(=O)NCCNC(C)C
InChIInChI=1S/C14H18ClN3O2/c1-9(2)17-4-5-18-14(19)11-6-10(8-16)12(15)7-13(11)20-3/h6-7,9,17H,4-5H2,1-3H3,(H,18,19)
InChIKeyVXYFKUASVVSKQJ-UHFFFAOYSA-N
XLogP1.95
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(tert-butylamino)propyl]-4-chloro-5-cyano-2-methoxybenzamide
CID 70424999
5-chloro-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62659575
3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62663294
4-acetyl-2-chloro-5-methoxybenzonitrile
CID 171002547
N-(2-aminoethyl)-4,5-dichloro-2-methoxybenzamide;hydrochloride
CID 119384245
2-chloro-5-hydroxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 106502576
3,5-difluoro-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62658425
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-methoxybenzamide
CID 40718510
2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile
CID 171013240
2-hydroxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657877
5-chloro-N-(2-hydroxyethyl)-4-iodo-2-methoxybenzamide
CID 43419592
2-chloro-N-[2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]ethyl]benzamide
CID 78868092

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide?
The IUPAC name of 4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide (CID 70423679) is 4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide?
The canonical SMILES for 4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide is COc1cc(Cl)c(C#N)cc1C(=O)NCCNC(C)C.
What is the InChIKey of 4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide?
The InChIKey is VXYFKUASVVSKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-9(2)17-4-5-18-14(19)11-6-10(8-16)12(15)7-13(11)20-3/h6-7,9,17H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide?
4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide has a molecular weight of 295.77 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 70423679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).