benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane

C25H44N2O3 — CID 144903317

IUPACbenzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane
SMILESCC.COCC1(C(C)NC2CC2)CCN(C(=O)OC(C)(C)C)CC1.c1ccccc1
InChIInChI=1S/C17H32N2O3.C6H6.C2H6/c1-13(18-14-6-7-14)17(12-21-5)8-10-19(11-9-17)15(20)22-16(2,3)4;1-2-4-6-5-3-1;1-2/h13-14,18H,6-12H2,1-5H3;1-6H;1-2H3
InChIKeyQJUMIFJYMNGASU-UHFFFAOYSA-N
MW420.64 g/mol
LogP5.50
Rot. Bonds5

About benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane

benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane (PubChem CID 144903317) has the molecular formula C25H44N2O3 and a molecular weight of 420.64 g/mol. Its IUPAC name is benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Namebenzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane
PubChem CID144903317
Molecular FormulaC25H44N2O3
Molecular Weight420.64 g/mol
Exact Mass420.34
IUPAC Namebenzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane
SMILESCC.COCC1(C(C)NC2CC2)CCN(C(=O)OC(C)(C)C)CC1.c1ccccc1
InChIInChI=1S/C17H32N2O3.C6H6.C2H6/c1-13(18-14-6-7-14)17(12-21-5)8-10-19(11-9-17)15(20)22-16(2,3)4;1-2-4-6-5-3-1;1-2/h13-14,18H,6-12H2,1-5H3;1-6H;1-2H3
InChIKeyQJUMIFJYMNGASU-UHFFFAOYSA-N
XLogP5.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[1-(1-methylcyclopropyl)ethylamino]piperidine-1-carboxylate
CID 103729502
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
benzene;tert-butyl 4-[[cyclopropyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-(methoxymethyl)piperidine-1-carboxylate
CID 144903178
tert-butyl 4-(1-cyclopropylethylamino)piperidine-1-carboxylate
CID 43652193
tert-butyl 4-(4-hydroxybutan-2-ylamino)piperidine-1-carboxylate
CID 79692176
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpiperidine-4-carboxylic acid
CID 45073939
tert-butyl 4-[[(1S)-1-cyclopentylethyl]amino]piperidine-1-carboxylate
CID 81389556
tert-butyl 4-(1,1-difluoropropan-2-ylamino)piperidine-1-carboxylate
CID 107241659
tert-butyl 4-(2-methoxypropylamino)piperidine-1-carboxylate
CID 102696916
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103981851
tert-butyl 4-[(1R)-1-aminoethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 176653558
tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 176653560

Frequently Asked Questions

What is the IUPAC name of benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane?
The IUPAC name of benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane (CID 144903317) is benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane.
What is the SMILES notation for benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane?
The canonical SMILES for benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane is CC.COCC1(C(C)NC2CC2)CCN(C(=O)OC(C)(C)C)CC1.c1ccccc1.
What is the InChIKey of benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane?
The InChIKey is QJUMIFJYMNGASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3.C6H6.C2H6/c1-13(18-14-6-7-14)17(12-21-5)8-10-19(11-9-17)15(20)22-16(2,3)4;1-2-4-6-5-3-1;1-2/h13-14,18H,6-12H2,1-5H3;1-6H;1-2H3.
What are the key properties of benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane?
benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane has a molecular weight of 420.64 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane is sourced from PubChem (CID 144903317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).