N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride

C19H30ClN3O3 — CID 70510770

IUPACN-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride
SMILESCCC(CC)C(=O)Nc1ccc(OCC(O)CNC(C)C)c(C#N)c1.Cl
InChIInChI=1S/C19H29N3O3.ClH/c1-5-14(6-2)19(24)22-16-7-8-18(15(9-16)10-20)25-12-17(23)11-21-13(3)4;/h7-9,13-14,17,21,23H,5-6,11-12H2,1-4H3,(H,22,24);1H
InChIKeyPMISOMYOBFQJCB-UHFFFAOYSA-N
MW383.92 g/mol
LogP3.09
Rot. Bonds10

About N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride

N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride (PubChem CID 70510770) has the molecular formula C19H30ClN3O3 and a molecular weight of 383.92 g/mol. Its IUPAC name is N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride
PubChem CID70510770
Molecular FormulaC19H30ClN3O3
Molecular Weight383.92 g/mol
Exact Mass383.20
IUPAC NameN-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride
SMILESCCC(CC)C(=O)Nc1ccc(OCC(O)CNC(C)C)c(C#N)c1.Cl
InChIInChI=1S/C19H29N3O3.ClH/c1-5-14(6-2)19(24)22-16-7-8-18(15(9-16)10-20)25-12-17(23)11-21-13(3)4;/h7-9,13-14,17,21,23H,5-6,11-12H2,1-4H3,(H,22,24);1H
InChIKeyPMISOMYOBFQJCB-UHFFFAOYSA-N
XLogP3.09
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-N-(3,4-dicyanophenyl)butanamide
CID 114001896
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118
(2S)-2-amino-N-(3,4-dicyanophenyl)butanamide
CID 107790511
1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodophenyl]-3-methylurea
CID 129396067
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile
CID 43166080
N-(3,4-dicyanophenyl)-2-methyl-3-(methylamino)propanamide
CID 107790450
5-chloro-2-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 21434094
2-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]butanoic acid
CID 70494692
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 100750476
N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-methoxycyclohexane-1-carboxamide
CID 100756310
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
3-chloro-N-ethyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzamide
CID 14853026

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride?
The IUPAC name of N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride (CID 70510770) is N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride.
What is the SMILES notation for N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride?
The canonical SMILES for N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride is CCC(CC)C(=O)Nc1ccc(OCC(O)CNC(C)C)c(C#N)c1.Cl.
What is the InChIKey of N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride?
The InChIKey is PMISOMYOBFQJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.ClH/c1-5-14(6-2)19(24)22-16-7-8-18(15(9-16)10-20)25-12-17(23)11-21-13(3)4;/h7-9,13-14,17,21,23H,5-6,11-12H2,1-4H3,(H,22,24);1H.
What are the key properties of N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride?
N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride has a molecular weight of 383.92 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-ethylbutanamide;hydrochloride is sourced from PubChem (CID 70510770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).