2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid

C20H29ClN4O5 — CID 67563298

IUPAC2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid
SMILESCO[C@H]1CN(CCNC(=O)O)CC[C@H]1NC(=O)c1cc(Cl)c(N)c2c1OC(C)(C)C2
InChIInChI=1S/C20H29ClN4O5/c1-20(2)9-12-16(22)13(21)8-11(17(12)30-20)18(26)24-14-4-6-25(10-15(14)29-3)7-5-23-19(27)28/h8,14-15,23H,4-7,9-10,22H2,1-3H3,(H,24,26)(H,27,28)/t14-,15+/m1/s1
InChIKeySQWFLQCSDXGNKL-CABCVRRESA-N
MW440.93 g/mol
LogP1.72
Rot. Bonds6

About 2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid

2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid (PubChem CID 67563298) has the molecular formula C20H29ClN4O5 and a molecular weight of 440.93 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid
PubChem CID67563298
Molecular FormulaC20H29ClN4O5
Molecular Weight440.93 g/mol
Exact Mass440.18
IUPAC Name2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid
SMILESCO[C@H]1CN(CCNC(=O)O)CC[C@H]1NC(=O)c1cc(Cl)c(N)c2c1OC(C)(C)C2
InChIInChI=1S/C20H29ClN4O5/c1-20(2)9-12-16(22)13(21)8-11(17(12)30-20)18(26)24-14-4-6-25(10-15(14)29-3)7-5-23-19(27)28/h8,14-15,23H,4-7,9-10,22H2,1-3H3,(H,24,26)(H,27,28)/t14-,15+/m1/s1
InChIKeySQWFLQCSDXGNKL-CABCVRRESA-N
XLogP1.72
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
CID 18929982
bis(4-amino-5-chloro-N-[(3R,4S)-3-methoxy-1-(4-oxopentyl)piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide);hydrate
CID 131718804
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid
CID 22867202
4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide
CID 54151467
N-[1-(2-aminoethyl)-3-methoxypiperidin-4-yl]-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
CID 67565287
ethyl N-[2-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate
CID 18929989
ethyl N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]carbamate
CID 19994858
4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide
CID 14838353
N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-4-methylpiperazine-1-carboxamide
CID 19994851
4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 19968371
4-amino-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 15235717

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid?
The IUPAC name of 2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid (CID 67563298) is 2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid is CO[C@H]1CN(CCNC(=O)O)CC[C@H]1NC(=O)c1cc(Cl)c(N)c2c1OC(C)(C)C2.
What is the InChIKey of 2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid?
The InChIKey is SQWFLQCSDXGNKL-CABCVRRESA-N. The full InChI is InChI=1S/C20H29ClN4O5/c1-20(2)9-12-16(22)13(21)8-11(17(12)30-20)18(26)24-14-4-6-25(10-15(14)29-3)7-5-23-19(27)28/h8,14-15,23H,4-7,9-10,22H2,1-3H3,(H,24,26)(H,27,28)/t14-,15+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid?
2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid has a molecular weight of 440.93 g/mol, XLogP of 1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid is sourced from PubChem (CID 67563298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).