N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide

C22H27ClN4O3 — CID 18349094

IUPACN-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
SMILESNC(=O)CCN(C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1)C1CCCC1
InChIInChI=1S/C22H27ClN4O3/c23-17-13-16(22(29)27(11-7-21(24)28)19-3-1-2-4-19)14-20(15-17)30-12-10-26-18-5-8-25-9-6-18/h5-6,8-9,13-15,19H,1-4,7,10-12H2,(H2,24,28)(H,25,26)
InChIKeyZMXZAXWXZYVIOT-UHFFFAOYSA-N
MW430.94 g/mol
LogP3.49
Rot. Bonds10

About N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide

N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide (PubChem CID 18349094) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
PubChem CID18349094
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC NameN-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
SMILESNC(=O)CCN(C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1)C1CCCC1
InChIInChI=1S/C22H27ClN4O3/c23-17-13-16(22(29)27(11-7-21(24)28)19-3-1-2-4-19)14-20(15-17)30-12-10-26-18-5-8-25-9-6-18/h5-6,8-9,13-15,19H,1-4,7,10-12H2,(H2,24,28)(H,25,26)
InChIKeyZMXZAXWXZYVIOT-UHFFFAOYSA-N
XLogP3.49
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-cyclopentyl-N-(2,3-dihydroxypropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349034
3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 18348932
3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide
CID 18349067
3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-(3-pyrrolidin-1-ylpropyl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 18348847
3-chloro-N-(cyclohexylmethyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 70213710
N-(3-amino-3-oxopropyl)-3-chloro-N-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18348863
N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349019
N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349014
3-bromo-N-(oxan-4-yl)-N-propyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18348955
N-(6-amino-6-oxohexyl)-3-chloro-N-[(2-fluorophenyl)methyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349160
3-chloro-N-ethyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18349210
2-[3-chloro-5-[cyclopentyl-[2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]phenoxy]ethyl-pyridin-4-ylcarbamic acid
CID 18349149

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide (CID 18349094) is N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide is NC(=O)CCN(C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1)C1CCCC1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide?
The InChIKey is ZMXZAXWXZYVIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c23-17-13-16(22(29)27(11-7-21(24)28)19-3-1-2-4-19)14-20(15-17)30-12-10-26-18-5-8-25-9-6-18/h5-6,8-9,13-15,19H,1-4,7,10-12H2,(H2,24,28)(H,25,26).
What are the key properties of N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide?
N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide has a molecular weight of 430.94 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide is sourced from PubChem (CID 18349094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).