tert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate

C29H41N5O4 — CID 89148824

IUPACtert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCN(/C(N)=N/CCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H41N5O4/c1-28(2,3)38-27(36)32-18-10-17-31-26(30)34-19-15-29(16-20-34,22-11-6-5-7-12-22)21-33-25(35)23-13-8-9-14-24(23)37-4/h5-9,11-14H,10,15-21H2,1-4H3,(H2,30,31)(H,32,36)(H,33,35)
InChIKeyQHJPVASKGNNHLR-UHFFFAOYSA-N
MW523.68 g/mol
LogP3.69
Rot. Bonds9

About tert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate (PubChem CID 89148824) has the molecular formula C29H41N5O4 and a molecular weight of 523.68 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate
PubChem CID89148824
Molecular FormulaC29H41N5O4
Molecular Weight523.68 g/mol
Exact Mass523.32
IUPAC Nametert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCN(/C(N)=N/CCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H41N5O4/c1-28(2,3)38-27(36)32-18-10-17-31-26(30)34-19-15-29(16-20-34,22-11-6-5-7-12-22)21-33-25(35)23-13-8-9-14-24(23)37-4/h5-9,11-14H,10,15-21H2,1-4H3,(H2,30,31)(H,32,36)(H,33,35)
InChIKeyQHJPVASKGNNHLR-UHFFFAOYSA-N
XLogP3.69
TPSA118.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate with MolForge

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Related Compounds

methyl 4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
CID 20694798
N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 23600873
3-[[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl]oxycarbonylamino]propyl propanoate
CID 20596135
[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylcyclohexyl] N-(4-methoxybutyl)carbamate
CID 20596159
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
phenyl N-cyano-4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboximidate
CID 89126629
2-methoxy-N-[(4-methylidene-1-phenylcyclohexyl)methyl]benzamide
CID 18009445
N-[[1-(N'-cyclopropyl-N-methylsulfonylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 23600905
N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522
2-methoxy-N-[[4-(2-oxoimidazolidin-1-yl)-1-phenylcyclohexyl]methyl]benzamide
CID 58842622
N-[[1-(1-hydroxypropan-2-ylsulfamoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 22241040
2-methoxy-N-[[4-(2-methoxyethylamino)-1-phenylcyclohexyl]methyl]benzamide
CID 58842305

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate (CID 89148824) is tert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate is COc1ccccc1C(=O)NCC1(c2ccccc2)CCN(/C(N)=N/CCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate?
The InChIKey is QHJPVASKGNNHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O4/c1-28(2,3)38-27(36)32-18-10-17-31-26(30)34-19-15-29(16-20-34,22-11-6-5-7-12-22)21-33-25(35)23-13-8-9-14-24(23)37-4/h5-9,11-14H,10,15-21H2,1-4H3,(H2,30,31)(H,32,36)(H,33,35).
What are the key properties of tert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate has a molecular weight of 523.68 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-[4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidin-1-yl]methylidene]amino]propyl]carbamate is sourced from PubChem (CID 89148824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).