tert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate

C28H44N4O5 — CID 156882494

IUPACtert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate
SMILESC#CCCCOCCCN(CCN1CCC(NC(=O)c2ccc(N)c(OC)c2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H44N4O5/c1-6-7-8-19-36-20-9-14-32(27(34)37-28(2,3)4)18-17-31-15-12-23(13-16-31)30-26(33)22-10-11-24(29)25(21-22)35-5/h1,10-11,21,23H,7-9,12-20,29H2,2-5H3,(H,30,33)
InChIKeyVTKDHPLELQKDON-UHFFFAOYSA-N
MW516.68 g/mol
LogP3.53
Rot. Bonds13

About tert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate

tert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate (PubChem CID 156882494) has the molecular formula C28H44N4O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate
PubChem CID156882494
Molecular FormulaC28H44N4O5
Molecular Weight516.68 g/mol
Exact Mass516.33
IUPAC Nametert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate
SMILESC#CCCCOCCCN(CCN1CCC(NC(=O)c2ccc(N)c(OC)c2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H44N4O5/c1-6-7-8-19-36-20-9-14-32(27(34)37-28(2,3)4)18-17-31-15-12-23(13-16-31)30-26(33)22-10-11-24(29)25(21-22)35-5/h1,10-11,21,23H,7-9,12-20,29H2,2-5H3,(H,30,33)
InChIKeyVTKDHPLELQKDON-UHFFFAOYSA-N
XLogP3.53
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[1-(2-aminoethyl)piperidin-4-yl]-3-methoxybenzamide
CID 156882442
4-amino-3-methoxy-N-[(3S)-1-methylpiperidin-3-yl]benzamide
CID 89186292
4-amino-N-cyclopentyl-3-[3-(dimethylamino)propoxy]benzamide
CID 82070130
4-amino-N-(4-hydroxycyclohexyl)-3-methoxybenzamide
CID 89028279
cyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate
CID 77400335
4-amino-N-cyclohexyl-3-methoxybenzamide;1-(cyclopropylmethyl)piperazine;ethane
CID 143522216
4-tert-butyl-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 155022118
4-amino-3-methoxy-N-(2-methylcyclohexyl)benzamide
CID 82070566
3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]benzamide
CID 71784695
4-hydroxy-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 110463703
2-[4-[[(Z)-1-(4-amino-3-methoxyphenyl)but-1-enyl]amino]piperidin-1-yl]ethanol
CID 143660460
N-cyclopropyl-4-methoxy-3-(prop-2-ynylamino)benzamide
CID 171531137

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate (CID 156882494) is tert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate is C#CCCCOCCCN(CCN1CCC(NC(=O)c2ccc(N)c(OC)c2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate?
The InChIKey is VTKDHPLELQKDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O5/c1-6-7-8-19-36-20-9-14-32(27(34)37-28(2,3)4)18-17-31-15-12-23(13-16-31)30-26(33)22-10-11-24(29)25(21-22)35-5/h1,10-11,21,23H,7-9,12-20,29H2,2-5H3,(H,30,33).
What are the key properties of tert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate?
tert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate has a molecular weight of 516.68 g/mol, XLogP of 3.53, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(4-amino-3-methoxybenzoyl)amino]piperidin-1-yl]ethyl]-N-(3-pent-4-ynoxypropyl)carbamate is sourced from PubChem (CID 156882494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).