[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate

C27H33N3O4 — CID 13277315

IUPAC[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESCC(C)NC(=O)CN1CCN(C(=O)c2ccc(OC(=O)C3CCCc4ccccc43)cc2)CC1
InChIInChI=1S/C27H33N3O4/c1-19(2)28-25(31)18-29-14-16-30(17-15-29)26(32)21-10-12-22(13-11-21)34-27(33)24-9-5-7-20-6-3-4-8-23(20)24/h3-4,6,8,10-13,19,24H,5,7,9,14-18H2,1-2H3,(H,28,31)
InChIKeyMTXUFOPDPSLUGO-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.99
Rot. Bonds6

About [4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate

[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate (PubChem CID 13277315) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is [4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate
PubChem CID13277315
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESCC(C)NC(=O)CN1CCN(C(=O)c2ccc(OC(=O)C3CCCc4ccccc43)cc2)CC1
InChIInChI=1S/C27H33N3O4/c1-19(2)28-25(31)18-29-14-16-30(17-15-29)26(32)21-10-12-22(13-11-21)34-27(33)24-9-5-7-20-6-3-4-8-23(20)24/h3-4,6,8,10-13,19,24H,5,7,9,14-18H2,1-2H3,(H,28,31)
InChIKeyMTXUFOPDPSLUGO-UHFFFAOYSA-N
XLogP2.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonic acid;[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 13277316
2-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 18156848
N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 46557813
2-[4-[4-(methylsulfamoyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 18268795
N-ethyl-2-[4-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 94797188
2-[4-[4-(benzenesulfonylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55756331
N-(2,6-dimethylphenyl)-2-[4-[4-(2-methylpropoxy)benzoyl]piperazin-1-yl]acetamide
CID 9021597
2-(4-benzoylpiperazin-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 84913276
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 39976733
[4-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl] acetate
CID 9022475
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 37106980
2-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 55519631

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of [4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate (CID 13277315) is [4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for [4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for [4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate is CC(C)NC(=O)CN1CCN(C(=O)c2ccc(OC(=O)C3CCCc4ccccc43)cc2)CC1.
What is the InChIKey of [4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The InChIKey is MTXUFOPDPSLUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-19(2)28-25(31)18-29-14-16-30(17-15-29)26(32)21-10-12-22(13-11-21)34-27(33)24-9-5-7-20-6-3-4-8-23(20)24/h3-4,6,8,10-13,19,24H,5,7,9,14-18H2,1-2H3,(H,28,31).
What are the key properties of [4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate?
[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 13277315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).