2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide

C27H30ClN5O2 — CID 68694212

IUPAC2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
SMILESCc1ccccc1C(C(=O)NCC1CCN(c2ccncc2)CC1)N(C(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN5O2/c1-19-4-2-3-5-24(19)25(33(27(29)35)23-8-6-21(28)7-9-23)26(34)31-18-20-12-16-32(17-13-20)22-10-14-30-15-11-22/h2-11,14-15,20,25H,12-13,16-18H2,1H3,(H2,29,35)(H,31,34)
InChIKeyDRPZRGSOBWODML-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.70
Rot. Bonds7

About 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide

2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide (PubChem CID 68694212) has the molecular formula C27H30ClN5O2 and a molecular weight of 492.02 g/mol. Its IUPAC name is 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
PubChem CID68694212
Molecular FormulaC27H30ClN5O2
Molecular Weight492.02 g/mol
Exact Mass491.21
IUPAC Name2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
SMILESCc1ccccc1C(C(=O)NCC1CCN(c2ccncc2)CC1)N(C(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN5O2/c1-19-4-2-3-5-24(19)25(33(27(29)35)23-8-6-21(28)7-9-23)26(34)31-18-20-12-16-32(17-13-20)22-10-14-30-15-11-22/h2-11,14-15,20,25H,12-13,16-18H2,1H3,(H2,29,35)(H,31,34)
InChIKeyDRPZRGSOBWODML-UHFFFAOYSA-N
XLogP4.70
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46213946
3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 46238686
2-[4-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]phenyl]-N-(2-piperidin-1-ylethyl)acetamide
CID 67549086
MAT-POS-4223bc15-23
CID 156906307
(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-3-(4-phenylphenyl)butanamide
CID 57401143
3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(2-piperazin-1-ylethyl)benzamide
CID 134142495
1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide
CID 137656505
1-N-[(2S)-5-(tert-butylamino)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]-4-N-pyridin-3-ylpiperidine-1,4-dicarboxamide
CID 162650375
4-chloro-N-[2-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoylamino]phenyl]benzamide
CID 10253863
1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(R)-1-(4-chloro-benzyl)-2-(4-{2-[(methyl-pyridin-3-ylmethyl-amino)-methyl]-phenyl}-piperazin-1-yl)-2-oxo-ethyl]-amide
CID 11308184
4-(3-(2-chlorobenzyl)ureido)-N,N-diisopropyl-3-phenyl-2-(pyridin-3-yl)butanamide
CID 16068198
(S)-4-(4-{2-[1-(Acetyl-ethyl-amino)-ethyl]-phenyl}-piperazin-1-yl)-3-(4-chloro-benzyl)-4-oxo-N-pyridin-2-ylmethyl-butyramide
CID 44349470

Frequently Asked Questions

What is the IUPAC name of 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide?
The IUPAC name of 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide (CID 68694212) is 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide?
The canonical SMILES for 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide is Cc1ccccc1C(C(=O)NCC1CCN(c2ccncc2)CC1)N(C(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide?
The InChIKey is DRPZRGSOBWODML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2/c1-19-4-2-3-5-24(19)25(33(27(29)35)23-8-6-21(28)7-9-23)26(34)31-18-20-12-16-32(17-13-20)22-10-14-30-15-11-22/h2-11,14-15,20,25H,12-13,16-18H2,1H3,(H2,29,35)(H,31,34).
What are the key properties of 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide?
2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide has a molecular weight of 492.02 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-carbamoyl-4-chloroanilino)-2-(2-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide is sourced from PubChem (CID 68694212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).