[2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate

C21H20ClN3O2 — CID 176553841

IUPAC[2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1C(Nc1ccccn1)c1cccc(N)c1Cl
InChIInChI=1S/C21H20ClN3O2/c1-2-19(26)27-17-11-4-3-8-14(17)21(25-18-12-5-6-13-24-18)15-9-7-10-16(23)20(15)22/h3-13,21H,2,23H2,1H3,(H,24,25)
InChIKeyHPWLIAYESBFISS-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.83
Rot. Bonds6

About [2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate

[2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate (PubChem CID 176553841) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is [2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
PubChem CID176553841
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name[2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1C(Nc1ccccn1)c1cccc(N)c1Cl
InChIInChI=1S/C21H20ClN3O2/c1-2-19(26)27-17-11-4-3-8-14(17)21(25-18-12-5-6-13-24-18)15-9-7-10-16(23)20(15)22/h3-13,21H,2,23H2,1H3,(H,24,25)
InChIKeyHPWLIAYESBFISS-UHFFFAOYSA-N
XLogP4.83
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
CID 176554030
[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-4-chlorophenyl] N,N-dimethylcarbamate;[2-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]phenyl] N,N-dimethylcarbamate
CID 176553985
[4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
CID 176553861
[7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate
CID 174320658
diethyl 2-(pyridin-2-ylamino)butanedioate
CID 177223404
[2-[(2,3-dichlorophenyl)-(pyrimidin-2-ylamino)methyl]phenoxy]methyl propan-2-yl carbonate
CID 174321014
1-N'-pyridin-2-ylbutane-1,1-diamine
CID 22118535
2-[7-[(2,3-dichlorophenyl)-(pyridin-2-ylamino)methyl]-8-hydroxyquinolin-5-yl]acetic acid
CID 174321396
methyl 3-hydroxy-2-(pyridin-2-ylamino)propanoate
CID 62005676
N-[3-[(R)-(2-methoxyphenyl)-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]benzamide
CID 93064721
N-[3-[(R)-(2,3-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide
CID 93479915
tert-butyl 5-amino-5-(pyridin-2-ylamino)pentanoate
CID 174448604

Frequently Asked Questions

What is the IUPAC name of [2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate?
The IUPAC name of [2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate (CID 176553841) is [2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate.
What is the SMILES notation for [2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate?
The canonical SMILES for [2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate is CCC(=O)Oc1ccccc1C(Nc1ccccn1)c1cccc(N)c1Cl.
What is the InChIKey of [2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate?
The InChIKey is HPWLIAYESBFISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-2-19(26)27-17-11-4-3-8-14(17)21(25-18-12-5-6-13-24-18)15-9-7-10-16(23)20(15)22/h3-13,21H,2,23H2,1H3,(H,24,25).
What are the key properties of [2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate?
[2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate has a molecular weight of 381.86 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-amino-2-chlorophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate is sourced from PubChem (CID 176553841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).