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

C29H37N3O3 — CID 135310419

IUPACmethyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(N4CCN(C)CC4)cc3)CCCCC2)c1
InChIInChI=1S/C29H37N3O3/c1-31-17-19-32(20-18-31)26-12-9-24(10-13-26)22-29(15-4-3-5-16-29)28(34)30-25-8-6-7-23(21-25)11-14-27(33)35-2/h6-14,21H,3-5,15-20,22H2,1-2H3,(H,30,34)/b14-11+
InChIKeyWUOSEZSCKPBPOS-SDNWHVSQSA-N
MW475.63 g/mol
LogP4.76
Rot. Bonds7

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

methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 135310419) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
PubChem CID135310419
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Namemethyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(N4CCN(C)CC4)cc3)CCCCC2)c1
InChIInChI=1S/C29H37N3O3/c1-31-17-19-32(20-18-31)26-12-9-24(10-13-26)22-29(15-4-3-5-16-29)28(34)30-25-8-6-7-23(21-25)11-14-27(33)35-2/h6-14,21H,3-5,15-20,22H2,1-2H3,(H,30,34)/b14-11+
InChIKeyWUOSEZSCKPBPOS-SDNWHVSQSA-N
XLogP4.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-[[1-[(4-bromophenyl)methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310465
methyl (E)-3-[3-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 126697802
methyl (E)-3-[3-[[1-[[4-[4-(dimethylamino)-3-methoxyphenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 135310397
methyl 3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate
CID 169479706
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
(E)-3-[3-[[1-[[1-[6-(dimethylamino)-3-pyridinyl]pyrazol-4-yl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 126697835
(E)-3-[3-[[1-[[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-7-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 118367840
(E)-3-[3-[[1-[[4-(3H-benzimidazol-5-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 118367862
ethyl (E)-3-[3-[[1-[[3-cyano-4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate
CID 174158665
1-amino-N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]cyclohexane-1-carboxamide
CID 119899053
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717084

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate (CID 135310419) is methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(NC(=O)C2(Cc3ccc(N4CCN(C)CC4)cc3)CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is WUOSEZSCKPBPOS-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-31-17-19-32(20-18-31)26-12-9-24(10-13-26)22-29(15-4-3-5-16-29)28(34)30-25-8-6-7-23(21-25)11-14-27(33)35-2/h6-14,21H,3-5,15-20,22H2,1-2H3,(H,30,34)/b14-11+.
What are the key properties of methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 475.63 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[1-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclohexanecarbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 135310419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).