2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride

C24H27ClN4O4 — CID 70105562

IUPAC2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(NC(Cc1ccc(OCCCCNc2ncccn2)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C24H26N4O4.ClH/c29-22(19-7-2-1-3-8-19)28-21(23(30)31)17-18-9-11-20(12-10-18)32-16-5-4-13-25-24-26-14-6-15-27-24;/h1-3,6-12,14-15,21H,4-5,13,16-17H2,(H,28,29)(H,30,31)(H,25,26,27);1H
InChIKeySDBOWAPXQUTFSM-UHFFFAOYSA-N
MW470.96 g/mol
LogP3.60
Rot. Bonds12

About 2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride

2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride (PubChem CID 70105562) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is 2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride
PubChem CID70105562
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Name2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride
SMILESCl.O=C(NC(Cc1ccc(OCCCCNc2ncccn2)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C24H26N4O4.ClH/c29-22(19-7-2-1-3-8-19)28-21(23(30)31)17-18-9-11-20(12-10-18)32-16-5-4-13-25-24-26-14-6-15-27-24;/h1-3,6-12,14-15,21H,4-5,13,16-17H2,(H,28,29)(H,30,31)(H,25,26,27);1H
InChIKeySDBOWAPXQUTFSM-UHFFFAOYSA-N
XLogP3.60
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid
CID 102086422
2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid
CID 22088811
N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid
CID 123791132
bis(2-benzamido-3-phenylpropanoic acid);bis(platinum(4+));bis(2-pyridin-2-ylpyridine);nonahydrate
CID 51041539
(2S)-2-benzamido-3-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxy]phenyl]propanoic acid
CID 158673691
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[[4-(butylamino)benzoyl]amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 123847149
(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-8-yloxyethoxy)benzoyl]amino]propanoic acid
CID 66912848
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4001085
N-[1-[2-(4-fluorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55597798

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride (CID 70105562) is 2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride is Cl.O=C(NC(Cc1ccc(OCCCCNc2ncccn2)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride?
The InChIKey is SDBOWAPXQUTFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4.ClH/c29-22(19-7-2-1-3-8-19)28-21(23(30)31)17-18-9-11-20(12-10-18)32-16-5-4-13-25-24-26-14-6-15-27-24;/h1-3,6-12,14-15,21H,4-5,13,16-17H2,(H,28,29)(H,30,31)(H,25,26,27);1H.
What are the key properties of 2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride?
2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride has a molecular weight of 470.96 g/mol, XLogP of 3.60, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 70105562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).