N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide

C24H29N5O3 — CID 75183280

IUPACN-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide
SMILESCc1cc(C)cc(CC(NC(=O)C(c2ccncc2)N2CCOCC2)C(=O)NCC#N)c1
InChIInChI=1S/C24H29N5O3/c1-17-13-18(2)15-19(14-17)16-21(23(30)27-8-5-25)28-24(31)22(20-3-6-26-7-4-20)29-9-11-32-12-10-29/h3-4,6-7,13-15,21-22H,8-12,16H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyJHGUDRRPSQCFFP-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.44
Rot. Bonds8

About N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide

N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide (PubChem CID 75183280) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide
PubChem CID75183280
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC NameN-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide
SMILESCc1cc(C)cc(CC(NC(=O)C(c2ccncc2)N2CCOCC2)C(=O)NCC#N)c1
InChIInChI=1S/C24H29N5O3/c1-17-13-18(2)15-19(14-17)16-21(23(30)27-8-5-25)28-24(31)22(20-3-6-26-7-4-20)29-9-11-32-12-10-29/h3-4,6-7,13-15,21-22H,8-12,16H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyJHGUDRRPSQCFFP-UHFFFAOYSA-N
XLogP1.44
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide?
The IUPAC name of N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide (CID 75183280) is N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide?
The canonical SMILES for N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide is Cc1cc(C)cc(CC(NC(=O)C(c2ccncc2)N2CCOCC2)C(=O)NCC#N)c1.
What is the InChIKey of N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide?
The InChIKey is JHGUDRRPSQCFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-17-13-18(2)15-19(14-17)16-21(23(30)27-8-5-25)28-24(31)22(20-3-6-26-7-4-20)29-9-11-32-12-10-29/h3-4,6-7,13-15,21-22H,8-12,16H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide?
N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide has a molecular weight of 435.53 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide is sourced from PubChem (CID 75183280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).