tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C27H37N3O4 — CID 55982499

IUPACtert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1cccc(CN2CCC(NC(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H37N3O4/c1-27(2,3)34-26(32)29-24(18-20-9-6-5-7-10-20)25(31)28-22-13-15-30(16-14-22)19-21-11-8-12-23(17-21)33-4/h5-12,17,22,24H,13-16,18-19H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyKFRGMRFOXCDXHQ-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.91
Rot. Bonds8

About tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 55982499) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID55982499
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Nametert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCOc1cccc(CN2CCC(NC(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H37N3O4/c1-27(2,3)34-26(32)29-24(18-20-9-6-5-7-10-20)25(31)28-22-13-15-30(16-14-22)19-21-11-8-12-23(17-21)33-4/h5-12,17,22,24H,13-16,18-19H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyKFRGMRFOXCDXHQ-UHFFFAOYSA-N
XLogP3.91
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 55945960
tert-butyl N-[1-(cyclohexylamino)-1-oxo-3-(3-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19846235
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamate
CID 155730830
tert-butyl N-[1-[(1-benzylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18717996
tert-butyl N-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 55921514
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2,4-dimethylpent-4-enamide
CID 126796768
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-phenoxypropanamide
CID 51123832
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate
CID 14997630
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 83980997
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate
CID 55962083

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 55982499) is tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is COc1cccc(CN2CCC(NC(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is KFRGMRFOXCDXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-27(2,3)34-26(32)29-24(18-20-9-6-5-7-10-20)25(31)28-22-13-15-30(16-14-22)19-21-11-8-12-23(17-21)33-4/h5-12,17,22,24H,13-16,18-19H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 467.61 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 55982499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).