acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate

C24H38N4O5 — CID 70287063

IUPACacetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate
SMILESCC(=O)O.CN1CCC(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C22H34N4O3.C2H4O2/c1-22(2,3)29-21(28)26-15-13-25(14-16-26)19-7-5-18(6-8-19)23-20(27)17-9-11-24(4)12-10-17;1-2(3)4/h5-8,17H,9-16H2,1-4H3,(H,23,27);1H3,(H,3,4)
InChIKeyKMMXMDCFEWMGJZ-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.11
Rot. Bonds3

About acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate

acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 70287063) has the molecular formula C24H38N4O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameacetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate
PubChem CID70287063
Molecular FormulaC24H38N4O5
Molecular Weight462.59 g/mol
Exact Mass462.28
IUPAC Nameacetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate
SMILESCC(=O)O.CN1CCC(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C22H34N4O3.C2H4O2/c1-22(2,3)29-21(28)26-15-13-25(14-16-26)19-7-5-18(6-8-19)23-20(27)17-9-11-24(4)12-10-17;1-2(3)4/h5-8,17H,9-16H2,1-4H3,(H,23,27);1H3,(H,3,4)
InChIKeyKMMXMDCFEWMGJZ-UHFFFAOYSA-N
XLogP3.11
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate
CID 54470774
tert-butyl 4-[(4-propan-2-ylphenyl)carbamoyl]piperidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 158081768
tert-butyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 36570789
4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 20630310
tert-butyl 4-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69450157
ethyl 4-[(4-pyrrolidin-1-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 41491893
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-4-carboxamide
CID 108805731
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate
CID 157036231
1-acetyl-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-3-carboxamide
CID 110686171
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]cyclopentanecarboxamide
CID 42663766
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate (CID 70287063) is acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate is CC(=O)O.CN1CCC(C(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1.
What is the InChIKey of acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is KMMXMDCFEWMGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3.C2H4O2/c1-22(2,3)29-21(28)26-15-13-25(14-16-26)19-7-5-18(6-8-19)23-20(27)17-9-11-24(4)12-10-17;1-2(3)4/h5-8,17H,9-16H2,1-4H3,(H,23,27);1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate?
acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl 4-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 70287063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).