[2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride

C24H27ClN4O4 — CID 67661129

IUPAC[2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride
SMILESCCC(=O)Oc1c(NC(=O)c2ccccc2)cccc1OCCCCNc1ncccn1.Cl
InChIInChI=1S/C24H26N4O4.ClH/c1-2-21(29)32-22-19(28-23(30)18-10-4-3-5-11-18)12-8-13-20(22)31-17-7-6-14-25-24-26-15-9-16-27-24;/h3-5,8-13,15-16H,2,6-7,14,17H2,1H3,(H,28,30)(H,25,26,27);1H
InChIKeyBHWJPESAJCZNKM-UHFFFAOYSA-N
MW470.96 g/mol
LogP4.74
Rot. Bonds11

About [2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride

[2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride (PubChem CID 67661129) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is [2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride.

Molecular Properties

Compound Name[2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride
PubChem CID67661129
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Name[2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride
SMILESCCC(=O)Oc1c(NC(=O)c2ccccc2)cccc1OCCCCNc1ncccn1.Cl
InChIInChI=1S/C24H26N4O4.ClH/c1-2-21(29)32-22-19(28-23(30)18-10-4-3-5-11-18)12-8-13-20(22)31-17-7-6-14-25-24-26-15-9-16-27-24;/h3-5,8-13,15-16H,2,6-7,14,17H2,1H3,(H,28,30)(H,25,26,27);1H
InChIKeyBHWJPESAJCZNKM-UHFFFAOYSA-N
XLogP4.74
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(8-benzamidoquinolin-5-yl) propanoate
CID 132937572
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
[2-(pentylamino)phenyl] propanoate
CID 90097401
(3-nonoxy-2-propanoyloxyphenyl) propanoate
CID 90024592
N-[4-(2-quinolin-5-yloxyethylamino)butyl]benzamide
CID 15840789
(2-hexoxy-6-hydroxyphenyl) propanoate
CID 91538458
[2-hydroxy-6-(2-methoxyethoxy)phenyl] propanoate
CID 67735914
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenoxyphenyl] propanoate
CID 175485903
[2-(butylsulfonylamino)-6-(4-pyridin-4-ylbutoxy)phenyl] propanoate
CID 175023085
N-pyrimidin-2-ylbenzamide
CID 638481
[2-(butoxycarbonylamino)-6-methoxyphenyl] propanoate
CID 150090664
N-(2-ethoxyphenyl)-2-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109300089

Frequently Asked Questions

What is the IUPAC name of [2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride?
The IUPAC name of [2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride (CID 67661129) is [2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride.
What is the SMILES notation for [2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride?
The canonical SMILES for [2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride is CCC(=O)Oc1c(NC(=O)c2ccccc2)cccc1OCCCCNc1ncccn1.Cl.
What is the InChIKey of [2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride?
The InChIKey is BHWJPESAJCZNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4.ClH/c1-2-21(29)32-22-19(28-23(30)18-10-4-3-5-11-18)12-8-13-20(22)31-17-7-6-14-25-24-26-15-9-16-27-24;/h3-5,8-13,15-16H,2,6-7,14,17H2,1H3,(H,28,30)(H,25,26,27);1H.
What are the key properties of [2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride?
[2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride has a molecular weight of 470.96 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzamido-6-[4-(pyrimidin-2-ylamino)butoxy]phenyl] propanoate;hydrochloride is sourced from PubChem (CID 67661129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).