4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide

C21H31ClN4O3 — CID 19795990

IUPAC4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide
SMILESCCN(CC)C(=O)COc1cc(N)c(Cl)cc1C(=O)NCC12CCCN(CC1)C2
InChIInChI=1S/C21H31ClN4O3/c1-3-26(4-2)19(27)12-29-18-11-17(23)16(22)10-15(18)20(28)24-13-21-6-5-8-25(14-21)9-7-21/h10-11H,3-9,12-14,23H2,1-2H3,(H,24,28)
InChIKeyAUTAPHGKHDEPNB-UHFFFAOYSA-N
MW422.96 g/mol
LogP2.39
Rot. Bonds8

About 4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide

4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide (PubChem CID 19795990) has the molecular formula C21H31ClN4O3 and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide
PubChem CID19795990
Molecular FormulaC21H31ClN4O3
Molecular Weight422.96 g/mol
Exact Mass422.21
IUPAC Name4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide
SMILESCCN(CC)C(=O)COc1cc(N)c(Cl)cc1C(=O)NCC12CCCN(CC1)C2
InChIInChI=1S/C21H31ClN4O3/c1-3-26(4-2)19(27)12-29-18-11-17(23)16(22)10-15(18)20(28)24-13-21-6-5-8-25(14-21)9-7-21/h10-11H,3-9,12-14,23H2,1-2H3,(H,24,28)
InChIKeyAUTAPHGKHDEPNB-UHFFFAOYSA-N
XLogP2.39
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 122080226
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-ethoxybenzamide
CID 42635257
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CID 67926077
4-amino-5-chloro-N-[(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)methyl]-2-[(3-iodophenyl)methoxy]benzamide
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4-amino-5-chloro-2-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
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4-amino-5-chloro-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide?
The IUPAC name of 4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide (CID 19795990) is 4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide.
What is the SMILES notation for 4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide?
The canonical SMILES for 4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide is CCN(CC)C(=O)COc1cc(N)c(Cl)cc1C(=O)NCC12CCCN(CC1)C2.
What is the InChIKey of 4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide?
The InChIKey is AUTAPHGKHDEPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O3/c1-3-26(4-2)19(27)12-29-18-11-17(23)16(22)10-15(18)20(28)24-13-21-6-5-8-25(14-21)9-7-21/h10-11H,3-9,12-14,23H2,1-2H3,(H,24,28).
What are the key properties of 4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide?
4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide has a molecular weight of 422.96 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-azabicyclo[3.2.1]octan-5-ylmethyl)-5-chloro-2-[2-(diethylamino)-2-oxoethoxy]benzamide is sourced from PubChem (CID 19795990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).