N-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide

C20H25N5O3 — CID 72875380

IUPACN-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide
SMILESO=C(NCCNc1cccnc1)Nc1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C20H25N5O3/c26-19(24-14-18-4-2-12-28-18)15-5-7-16(8-6-15)25-20(27)23-11-10-22-17-3-1-9-21-13-17/h1,3,5-9,13,18,22H,2,4,10-12,14H2,(H,24,26)(H2,23,25,27)
InChIKeyOHFHMQORXXONHT-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.22
Rot. Bonds8

About N-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide

N-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide (PubChem CID 72875380) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide
PubChem CID72875380
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC NameN-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide
SMILESO=C(NCCNc1cccnc1)Nc1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C20H25N5O3/c26-19(24-14-18-4-2-12-28-18)15-5-7-16(8-6-15)25-20(27)23-11-10-22-17-3-1-9-21-13-17/h1,3,5-9,13,18,22H,2,4,10-12,14H2,(H,24,26)(H2,23,25,27)
InChIKeyOHFHMQORXXONHT-UHFFFAOYSA-N
XLogP2.22
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 42427521
N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 97278305
N-[2-[[(2S)-oxan-2-yl]methylcarbamoylamino]ethyl]pyridine-3-carboxamide
CID 125145459
4-[(3-chlorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205676
4-(cyclohexylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42579542
4-(2,2-dimethylpropanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 3540035
4-N-(4-tert-butylphenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045641
3-N-(oxolan-2-ylmethyl)-5-N-phenylpyridine-3,5-dicarboxamide
CID 109103938
4-(oxolan-2-ylmethylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180641
4-iodo-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide
CID 55527587
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540
methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide (CID 72875380) is N-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide is O=C(NCCNc1cccnc1)Nc1ccc(C(=O)NCC2CCCO2)cc1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide?
The InChIKey is OHFHMQORXXONHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c26-19(24-14-18-4-2-12-28-18)15-5-7-16(8-6-15)25-20(27)23-11-10-22-17-3-1-9-21-13-17/h1,3,5-9,13,18,22H,2,4,10-12,14H2,(H,24,26)(H2,23,25,27).
What are the key properties of N-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide?
N-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide has a molecular weight of 383.45 g/mol, XLogP of 2.22, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-4-[2-(pyridin-3-ylamino)ethylcarbamoylamino]benzamide is sourced from PubChem (CID 72875380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).