ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate

C27H37N5O3 — CID 42162659

IUPACethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCCCc4cccnc4)CC3)cc2)CC1
InChIInChI=1S/C27H37N5O3/c1-2-35-27(34)32-19-17-31(18-20-32)26(33)23-7-9-25(10-8-23)30-15-11-24(12-16-30)29-14-4-6-22-5-3-13-28-21-22/h3,5,7-10,13,21,24,29H,2,4,6,11-12,14-20H2,1H3
InChIKeyNEHWNDKETCQBJK-UHFFFAOYSA-N
MW479.63 g/mol
LogP3.19
Rot. Bonds8

About ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 42162659) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
PubChem CID42162659
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Nameethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCCCc4cccnc4)CC3)cc2)CC1
InChIInChI=1S/C27H37N5O3/c1-2-35-27(34)32-19-17-31(18-20-32)26(33)23-7-9-25(10-8-23)30-15-11-24(12-16-30)29-14-4-6-22-5-3-13-28-21-22/h3,5,7-10,13,21,24,29H,2,4,6,11-12,14-20H2,1H3
InChIKeyNEHWNDKETCQBJK-UHFFFAOYSA-N
XLogP3.19
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
CID 42483061
ethyl 4-[[3-oxo-3-(pyridin-3-ylmethylamino)propyl]amino]piperidine-1-carboxylate
CID 109023489
ethyl 4-[4-[4-(2-phenylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
CID 45174868
ethyl 4-(3-pyridin-3-ylpropanoylamino)piperidine-1-carboxylate
CID 31369357
3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone
CID 42432452
ethyl 4-[4-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate
CID 42372087
ethyl 4-[4-[4-[methyl-[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]benzoyl]piperazine-1-carboxylate
CID 118758178
ethyl 4-(pyridin-3-ylmethylcarbamoylamino)piperidine-1-carboxylate
CID 110706271
ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160302
ethyl 4-[[N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111023362
ethyl 4-[(4-pyridin-3-yloxybenzoyl)amino]piperidine-1-carboxylate
CID 47990681
4-[4-[2-(cyclohexen-1-yl)ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 26402975

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate (CID 42162659) is ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCCCc4cccnc4)CC3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
The InChIKey is NEHWNDKETCQBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-2-35-27(34)32-19-17-31(18-20-32)26(33)23-7-9-25(10-8-23)30-15-11-24(12-16-30)29-14-4-6-22-5-3-13-28-21-22/h3,5,7-10,13,21,24,29H,2,4,6,11-12,14-20H2,1H3.
What are the key properties of ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 479.63 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(3-pyridin-3-ylpropylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 42162659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).