5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide

C24H30ClN3O2 — CID 1063492

IUPAC5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)[C@H](C)Cl)cc2C(=O)N[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C24H30ClN3O2/c1-16-11-13-28(14-12-16)22-10-9-20(27-23(29)17(2)25)15-21(22)24(30)26-18(3)19-7-5-4-6-8-19/h4-10,15-18H,11-14H2,1-3H3,(H,26,30)(H,27,29)/t17-,18-/m0/s1
InChIKeyVRQWLEXOBFVKMK-ROUUACIJSA-N
MW427.98 g/mol
LogP4.98
Rot. Bonds6

About 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide

5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 1063492) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide
PubChem CID1063492
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)[C@H](C)Cl)cc2C(=O)N[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C24H30ClN3O2/c1-16-11-13-28(14-12-16)22-10-9-20(27-23(29)17(2)25)15-21(22)24(30)26-18(3)19-7-5-4-6-8-19/h4-10,15-18H,11-14H2,1-3H3,(H,26,30)(H,27,29)/t17-,18-/m0/s1
InChIKeyVRQWLEXOBFVKMK-ROUUACIJSA-N
XLogP4.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 4299183
5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066160
5-[(2-chloro-2-phenylacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-propan-2-ylbenzamide
CID 5158041
5-[(4-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 4691475
5-[(2-methylphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 5166911
5-(cyclohexanecarbonylamino)-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 3689209
2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]-5-[(2-phenylsulfanylacetyl)amino]benzamide
CID 92907888
5-[(2,3-dichlorophenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 3395530
N-benzyl-5-[[(2R)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)benzamide
CID 1064769
2,6-dimethoxy-N-[4-(4-methylpiperidin-1-yl)-3-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 3884953
N-[4-(4-methylpiperidin-1-yl)-3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]naphthalene-1-carboxamide
CID 93098297
2-(4-methylpiperidin-1-yl)-5-(pentanoylamino)-N-[(1S)-1-phenylethyl]benzamide
CID 7301589

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide (CID 1063492) is 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide is CC1CCN(c2ccc(NC(=O)[C@H](C)Cl)cc2C(=O)N[C@@H](C)c2ccccc2)CC1.
What is the InChIKey of 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is VRQWLEXOBFVKMK-ROUUACIJSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-16-11-13-28(14-12-16)22-10-9-20(27-23(29)17(2)25)15-21(22)24(30)26-18(3)19-7-5-4-6-8-19/h4-10,15-18H,11-14H2,1-3H3,(H,26,30)(H,27,29)/t17-,18-/m0/s1.
What are the key properties of 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide?
5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 427.98 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 1063492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).