benzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate

C25H33N3O3 — CID 166210972

IUPACbenzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)NC(=O)c1cccc(CNCC2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C25H33N3O3/c1-19(2)27-24(29)23-10-6-9-22(15-23)17-26-16-20-11-13-28(14-12-20)25(30)31-18-21-7-4-3-5-8-21/h3-10,15,19-20,26H,11-14,16-18H2,1-2H3,(H,27,29)
InChIKeyLQGMCMLQZKLLPD-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.96
Rot. Bonds8

About benzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate

benzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 166210972) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is benzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate
PubChem CID166210972
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Namebenzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)NC(=O)c1cccc(CNCC2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C25H33N3O3/c1-19(2)27-24(29)23-10-6-9-22(15-23)17-26-16-20-11-13-28(14-12-20)25(30)31-18-21-7-4-3-5-8-21/h3-10,15,19-20,26H,11-14,16-18H2,1-2H3,(H,27,29)
InChIKeyLQGMCMLQZKLLPD-UHFFFAOYSA-N
XLogP3.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate
CID 87849613
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176
benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 170459934
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate (CID 166210972) is benzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate is CC(C)NC(=O)c1cccc(CNCC2CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of benzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is LQGMCMLQZKLLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-19(2)27-24(29)23-10-6-9-22(15-23)17-26-16-20-11-13-28(14-12-20)25(30)31-18-21-7-4-3-5-8-21/h3-10,15,19-20,26H,11-14,16-18H2,1-2H3,(H,27,29).
What are the key properties of benzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate?
benzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166210972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).