1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one

C28H42N4O2 — CID 126539566

IUPAC1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one
SMILESCCOC1=CC(NCC2(N3CCN(Cc4ccccc4)CC3)CCN(C)CC2)(C(=O)CC)C=C1
InChIInChI=1S/C28H42N4O2/c1-4-26(33)28(12-11-25(21-28)34-5-2)29-23-27(13-15-30(3)16-14-27)32-19-17-31(18-20-32)22-24-9-7-6-8-10-24/h6-12,21,29H,4-5,13-20,22-23H2,1-3H3
InChIKeyFAUZWSBBBCMCGI-UHFFFAOYSA-N
MW466.67 g/mol
LogP3.07
Rot. Bonds10

About 1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one

1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one (PubChem CID 126539566) has the molecular formula C28H42N4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one
PubChem CID126539566
Molecular FormulaC28H42N4O2
Molecular Weight466.67 g/mol
Exact Mass466.33
IUPAC Name1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one
SMILESCCOC1=CC(NCC2(N3CCN(Cc4ccccc4)CC3)CCN(C)CC2)(C(=O)CC)C=C1
InChIInChI=1S/C28H42N4O2/c1-4-26(33)28(12-11-25(21-28)34-5-2)29-23-27(13-15-30(3)16-14-27)32-19-17-31(18-20-32)22-24-9-7-6-8-10-24/h6-12,21,29H,4-5,13-20,22-23H2,1-3H3
InChIKeyFAUZWSBBBCMCGI-UHFFFAOYSA-N
XLogP3.07
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one with MolForge

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Related Compounds

1-benzyl-4-[4-(cyclohexylmethyl)-1-methylpiperidin-4-yl]piperazine
CID 59639412
N-[[1-(4-benzylpiperazin-1-yl)cyclopropyl]methyl]-N-phenylpropanamide
CID 126539472
N-[[1-(4-benzylpiperazin-1-yl)cyclopropyl]methyl]-3-chloro-2-methylpropanamide
CID 139462048
N-[[1-(4-benzylpiperazin-1-yl)cyclopropyl]methyl]-N-(2-methoxyphenyl)propanamide
CID 126509200
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
[1-(4-benzylpiperazin-1-yl)cyclopropyl]methanol
CID 126508832
1-benzyl-4-ethoxypiperidine-4-carboxylic acid
CID 84711075
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
bis(1-benzyl-4-methylpiperazine);ethane;methanol;methoxyethane;propane
CID 162104862
ethyl 4-(4-benzylpiperazin-1-yl)-1-phenylcyclohex-2-ene-1-carboxylate
CID 21394587
N-[[1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]cyclopropyl]methyl]-N-phenylpropanamide
CID 137371237

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one?
The IUPAC name of 1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one (CID 126539566) is 1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one.
What is the SMILES notation for 1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one?
The canonical SMILES for 1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one is CCOC1=CC(NCC2(N3CCN(Cc4ccccc4)CC3)CCN(C)CC2)(C(=O)CC)C=C1.
What is the InChIKey of 1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one?
The InChIKey is FAUZWSBBBCMCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O2/c1-4-26(33)28(12-11-25(21-28)34-5-2)29-23-27(13-15-30(3)16-14-27)32-19-17-31(18-20-32)22-24-9-7-6-8-10-24/h6-12,21,29H,4-5,13-20,22-23H2,1-3H3.
What are the key properties of 1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one?
1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one has a molecular weight of 466.67 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(4-benzylpiperazin-1-yl)-1-methylpiperidin-4-yl]methylamino]-3-ethoxycyclopenta-2,4-dien-1-yl]propan-1-one is sourced from PubChem (CID 126539566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).