ethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene

C35H51N5O2 — CID 142042722

IUPACethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene
SMILESC=CC.CC.CC.O=C(CN1CCC(NC(=O)Nc2ccccc2)CC1)NCC(Cc1cccnc1)c1ccccc1
InChIInChI=1S/C28H33N5O2.C3H6.2C2H6/c34-27(30-20-24(23-9-3-1-4-10-23)18-22-8-7-15-29-19-22)21-33-16-13-26(14-17-33)32-28(35)31-25-11-5-2-6-12-25;1-3-2;2*1-2/h1-12,15,19,24,26H,13-14,16-18,20-21H2,(H,30,34)(H2,31,32,35);3H,1H2,2H3;2*1-2H3
InChIKeyBRXNPUNYMDAGDM-UHFFFAOYSA-N
MW573.83 g/mol
LogP7.05
Rot. Bonds9

About ethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene

ethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene (PubChem CID 142042722) has the molecular formula C35H51N5O2 and a molecular weight of 573.83 g/mol. Its IUPAC name is ethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene.

Molecular Properties

Compound Nameethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene
PubChem CID142042722
Molecular FormulaC35H51N5O2
Molecular Weight573.83 g/mol
Exact Mass573.40
IUPAC Nameethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene
SMILESC=CC.CC.CC.O=C(CN1CCC(NC(=O)Nc2ccccc2)CC1)NCC(Cc1cccnc1)c1ccccc1
InChIInChI=1S/C28H33N5O2.C3H6.2C2H6/c34-27(30-20-24(23-9-3-1-4-10-23)18-22-8-7-15-29-19-22)21-33-16-13-26(14-17-33)32-28(35)31-25-11-5-2-6-12-25;1-3-2;2*1-2/h1-12,15,19,24,26H,13-14,16-18,20-21H2,(H,30,34)(H2,31,32,35);3H,1H2,2H3;2*1-2H3
InChIKeyBRXNPUNYMDAGDM-UHFFFAOYSA-N
XLogP7.05
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.83
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminopiperidin-1-yl)-N-[2-(4-fluorophenyl)-3-pyridin-3-ylpropyl]acetamide
CID 18735085
ethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane
CID 91511600
1-(1-ethylpiperidin-4-yl)-3-pyridin-3-ylurea
CID 47014459
1-cyclopropyl-3-(2,3-diphenylpropyl)urea
CID 110307425
N-[2-(4-methylphenyl)-3-pyridin-3-ylpropyl]propanamide
CID 110361050
2-[4-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]piperidin-1-yl]-N-phenylacetamide
CID 78880245
1-(1-benzylpiperidin-4-yl)-3-(4-propan-2-ylphenyl)urea
CID 3730510
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 16613410
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-pyridin-3-ylpropanamide
CID 37294420
1-(1-methanidylpiperidin-4-yl)-3-phenylurea;yttrium
CID 59803141
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 18146068
4-[4-(phenylcarbamoylamino)piperidin-1-yl]pyridine-3-carboxamide
CID 133468526

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene?
The IUPAC name of ethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene (CID 142042722) is ethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene.
What is the SMILES notation for ethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene?
The canonical SMILES for ethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene is C=CC.CC.CC.O=C(CN1CCC(NC(=O)Nc2ccccc2)CC1)NCC(Cc1cccnc1)c1ccccc1.
What is the InChIKey of ethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene?
The InChIKey is BRXNPUNYMDAGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2.C3H6.2C2H6/c34-27(30-20-24(23-9-3-1-4-10-23)18-22-8-7-15-29-19-22)21-33-16-13-26(14-17-33)32-28(35)31-25-11-5-2-6-12-25;1-3-2;2*1-2/h1-12,15,19,24,26H,13-14,16-18,20-21H2,(H,30,34)(H2,31,32,35);3H,1H2,2H3;2*1-2H3.
What are the key properties of ethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene?
ethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene has a molecular weight of 573.83 g/mol, XLogP of 7.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene is sourced from PubChem (CID 142042722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).