tert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate

C23H37ClN4O5 — CID 67922929

IUPACtert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCN(C)C(=O)OC(C)(C)C)C[C@H]1OC
InChIInChI=1S/C23H37ClN4O5/c1-23(2,3)33-22(30)27(4)9-7-10-28-11-8-18(20(14-28)32-6)26-21(29)15-12-16(24)17(25)13-19(15)31-5/h12-13,18,20H,7-11,14,25H2,1-6H3,(H,26,29)/t18-,20+/m0/s1
InChIKeyXXUONFBCHPPYKK-AZUAARDMSA-N
MW485.03 g/mol
LogP3.01
Rot. Bonds8

About tert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate

tert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate (PubChem CID 67922929) has the molecular formula C23H37ClN4O5 and a molecular weight of 485.03 g/mol. Its IUPAC name is tert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate
PubChem CID67922929
Molecular FormulaC23H37ClN4O5
Molecular Weight485.03 g/mol
Exact Mass484.25
IUPAC Nametert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCN(C)C(=O)OC(C)(C)C)C[C@H]1OC
InChIInChI=1S/C23H37ClN4O5/c1-23(2,3)33-22(30)27(4)9-7-10-28-11-8-18(20(14-28)32-6)26-21(29)15-12-16(24)17(25)13-19(15)31-5/h12-13,18,20H,7-11,14,25H2,1-6H3,(H,26,29)/t18-,20+/m0/s1
InChIKeyXXUONFBCHPPYKK-AZUAARDMSA-N
XLogP3.01
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365
N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate
CID 67922664
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide
CID 67922862
N-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide
CID 15078539
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[4-(pyrimidin-2-ylamino)butyl]piperidin-4-yl]benzamide
CID 14855009
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
4-amino-5-chloro-N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 6604902
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(3-oxo-3-piperidin-1-ylpropyl)piperidin-4-yl]benzamide
CID 19994844

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate (CID 67922929) is tert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCCN(C)C(=O)OC(C)(C)C)C[C@H]1OC.
What is the InChIKey of tert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate?
The InChIKey is XXUONFBCHPPYKK-AZUAARDMSA-N. The full InChI is InChI=1S/C23H37ClN4O5/c1-23(2,3)33-22(30)27(4)9-7-10-28-11-8-18(20(14-28)32-6)26-21(29)15-12-16(24)17(25)13-19(15)31-5/h12-13,18,20H,7-11,14,25H2,1-6H3,(H,26,29)/t18-,20+/m0/s1.
What are the key properties of tert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate?
tert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate has a molecular weight of 485.03 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 67922929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).