4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile

C21H21ClN4O2 — CID 22601561

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CNCCO)cnc3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-28-20-5-3-15(9-18(20)22)11-26-21-16(12-24-6-7-27)13-25-19-4-2-14(10-23)8-17(19)21/h2-5,8-9,13,24,27H,6-7,11-12H2,1H3,(H,25,26)
InChIKeyISKORDCUFHBZJW-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.46
Rot. Bonds8

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile (PubChem CID 22601561) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile
PubChem CID22601561
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2c(CNCCO)cnc3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-28-20-5-3-15(9-18(20)22)11-26-21-16(12-24-6-7-27)13-25-19-4-2-14(10-23)8-17(19)21/h2-5,8-9,13,24,27H,6-7,11-12H2,1H3,(H,25,26)
InChIKeyISKORDCUFHBZJW-UHFFFAOYSA-N
XLogP3.46
TPSA90.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile
CID 22601654
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid
CID 22601640
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile
CID 21082114
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-[2-(2-hydroxyethoxy)ethyl]quinoline-3-carboxamide
CID 22601552
N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide
CID 22601604
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide
CID 22601531
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(thiomorpholine-4-carbonyl)quinoline-6-carbonitrile
CID 70010538
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile
CID 70009916
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide
CID 59625221
8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile
CID 70009015
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile
CID 171346719
ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate
CID 89360155

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile (CID 22601561) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile is COc1ccc(CNc2c(CNCCO)cnc3ccc(C#N)cc23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile?
The InChIKey is ISKORDCUFHBZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-28-20-5-3-15(9-18(20)22)11-26-21-16(12-24-6-7-27)13-25-19-4-2-14(10-23)8-17(19)21/h2-5,8-9,13,24,27H,6-7,11-12H2,1H3,(H,25,26).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile?
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile has a molecular weight of 396.88 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile is sourced from PubChem (CID 22601561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).