methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate

C29H37N3O3 — CID 126697802

IUPACmethyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(NC(=O)C2(CC3CCN(c4ccc(N)cc4)CC3)CCCCC2)c1
InChIInChI=1S/C29H37N3O3/c1-35-27(33)13-8-22-6-5-7-25(20-22)31-28(34)29(16-3-2-4-17-29)21-23-14-18-32(19-15-23)26-11-9-24(30)10-12-26/h5-13,20,23H,2-4,14-19,21,30H2,1H3,(H,31,34)/b13-8+
InChIKeySZZTYJHOGKBHIE-MDWZMJQESA-N
MW475.63 g/mol
LogP5.65
Rot. Bonds7

About methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 126697802) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
PubChem CID126697802
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Namemethyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(NC(=O)C2(CC3CCN(c4ccc(N)cc4)CC3)CCCCC2)c1
InChIInChI=1S/C29H37N3O3/c1-35-27(33)13-8-22-6-5-7-25(20-22)31-28(34)29(16-3-2-4-17-29)21-23-14-18-32(19-15-23)26-11-9-24(30)10-12-26/h5-13,20,23H,2-4,14-19,21,30H2,1H3,(H,31,34)/b13-8+
InChIKeySZZTYJHOGKBHIE-MDWZMJQESA-N
XLogP5.65
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310419
methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310465
(E)-3-[3-[[1-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 126697820
methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)-3-methoxyphenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310397
methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310431
tert-butyl 4-[4-[[3-(3-methoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 68926210
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717084
methyl (E)-3-[3-[cyclohexanecarbonyl-[[(3R)-1-[4-(dimethylamino)phenyl]pyrrolidin-3-yl]methyl]amino]phenyl]prop-2-enoate
CID 150285974
[2-[4-(4-methylpiperidin-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200391
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200387
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
(E)-3-[3-[[1-[[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 155060761

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate (CID 126697802) is methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(NC(=O)C2(CC3CCN(c4ccc(N)cc4)CC3)CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is SZZTYJHOGKBHIE-MDWZMJQESA-N. The full InChI is InChI=1S/C29H37N3O3/c1-35-27(33)13-8-22-6-5-7-25(20-22)31-28(34)29(16-3-2-4-17-29)21-23-14-18-32(19-15-23)26-11-9-24(30)10-12-26/h5-13,20,23H,2-4,14-19,21,30H2,1H3,(H,31,34)/b13-8+.
What are the key properties of methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 475.63 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 126697802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).