[4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate

C27H36N4O3 — CID 57455990

IUPAC[4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
SMILESCc1cccc(CCCN2CCN(C(=O)Oc3ccc(NC(=O)C4CCCCC4)cc3)CC2)n1
InChIInChI=1S/C27H36N4O3/c1-21-7-5-10-23(28-21)11-6-16-30-17-19-31(20-18-30)27(33)34-25-14-12-24(13-15-25)29-26(32)22-8-3-2-4-9-22/h5,7,10,12-15,22H,2-4,6,8-9,11,16-20H2,1H3,(H,29,32)
InChIKeyYPBVNNLTNDVCTL-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.66
Rot. Bonds7

About [4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate

[4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate (PubChem CID 57455990) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is [4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
PubChem CID57455990
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name[4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
SMILESCc1cccc(CCCN2CCN(C(=O)Oc3ccc(NC(=O)C4CCCCC4)cc3)CC2)n1
InChIInChI=1S/C27H36N4O3/c1-21-7-5-10-23(28-21)11-6-16-30-17-19-31(20-18-30)27(33)34-25-14-12-24(13-15-25)29-26(32)22-8-3-2-4-9-22/h5,7,10,12-15,22H,2-4,6,8-9,11,16-20H2,1H3,(H,29,32)
InChIKeyYPBVNNLTNDVCTL-UHFFFAOYSA-N
XLogP4.66
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(cyclohexanecarbonylamino)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate
CID 57455994
(4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
CID 57455945
[4-[(2-cyclohexylacetyl)amino]phenyl] 4-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 57473679
N-[4-(4-methoxyanilino)phenyl]cyclohexanecarboxamide
CID 112987504
[4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate
CID 11396480
benzyl 4-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365770
1-(cyclobutanecarbonyl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 113007524
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]cyclohexanecarboxamide
CID 110314916
(3R)-1-[3-(methylcarbamoylamino)-3-oxopropyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 94821180
N-[4-(aminomethyl)phenyl]cyclohexanecarboxamide
CID 16775689
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate?
The IUPAC name of [4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate (CID 57455990) is [4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate?
The canonical SMILES for [4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate is Cc1cccc(CCCN2CCN(C(=O)Oc3ccc(NC(=O)C4CCCCC4)cc3)CC2)n1.
What is the InChIKey of [4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate?
The InChIKey is YPBVNNLTNDVCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-21-7-5-10-23(28-21)11-6-16-30-17-19-31(20-18-30)27(33)34-25-14-12-24(13-15-25)29-26(32)22-8-3-2-4-9-22/h5,7,10,12-15,22H,2-4,6,8-9,11,16-20H2,1H3,(H,29,32).
What are the key properties of [4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate?
[4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexanecarbonylamino)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 57455990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).