2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide

C25H35ClN2O2 — CID 142935593

IUPAC2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide
SMILESCCNC[C@@H](O)CCc1ccc(Cl)c(C(=O)NCC2(C)C=C3CC4CC(CC34)C2)c1
InChIInChI=1S/C25H35ClN2O2/c1-3-27-14-20(29)6-4-16-5-7-23(26)22(9-16)24(30)28-15-25(2)12-17-8-18-11-19(13-25)21(18)10-17/h5,7,9,13,17-18,20-21,27,29H,3-4,6,8,10-12,14-15H2,1-2H3,(H,28,30)/t17?,18?,20-,21?,25?/m0/s1
InChIKeyFMEBMMCJKZMOBO-VVKLAPRVSA-N
MW431.02 g/mol
LogP4.36
Rot. Bonds9

About 2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide

2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide (PubChem CID 142935593) has the molecular formula C25H35ClN2O2 and a molecular weight of 431.02 g/mol. Its IUPAC name is 2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide
PubChem CID142935593
Molecular FormulaC25H35ClN2O2
Molecular Weight431.02 g/mol
Exact Mass430.24
IUPAC Name2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide
SMILESCCNC[C@@H](O)CCc1ccc(Cl)c(C(=O)NCC2(C)C=C3CC4CC(CC34)C2)c1
InChIInChI=1S/C25H35ClN2O2/c1-3-27-14-20(29)6-4-16-5-7-23(26)22(9-16)24(30)28-15-25(2)12-17-8-18-11-19(13-25)21(18)10-17/h5,7,9,13,17-18,20-21,27,29H,3-4,6,8,10-12,14-15H2,1-2H3,(H,28,30)/t17?,18?,20-,21?,25?/m0/s1
InChIKeyFMEBMMCJKZMOBO-VVKLAPRVSA-N
XLogP4.36
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.02
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]-5-(piperidin-4-ylmethyl)benzamide
CID 142022293
2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide
CID 142935591
N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide
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CID 10136060
N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
CID 10295424
N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide
CID 10298759
N-(1-bicyclo[3.3.1]nonanylmethyl)-2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propyl]benzamide;methane;hydrochloride
CID 87993425
N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide
CID 10222654
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
3-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22496622
N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide
CID 18381571
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CID 21107382

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide?
The IUPAC name of 2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide (CID 142935593) is 2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide.
What is the SMILES notation for 2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide?
The canonical SMILES for 2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide is CCNC[C@@H](O)CCc1ccc(Cl)c(C(=O)NCC2(C)C=C3CC4CC(CC34)C2)c1.
What is the InChIKey of 2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide?
The InChIKey is FMEBMMCJKZMOBO-VVKLAPRVSA-N. The full InChI is InChI=1S/C25H35ClN2O2/c1-3-27-14-20(29)6-4-16-5-7-23(26)22(9-16)24(30)28-15-25(2)12-17-8-18-11-19(13-25)21(18)10-17/h5,7,9,13,17-18,20-21,27,29H,3-4,6,8,10-12,14-15H2,1-2H3,(H,28,30)/t17?,18?,20-,21?,25?/m0/s1.
What are the key properties of 2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide?
2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide has a molecular weight of 431.02 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3S)-4-(ethylamino)-3-hydroxybutyl]-N-[(5-methyl-5-tricyclo[5.2.1.03,9]dec-3-enyl)methyl]benzamide is sourced from PubChem (CID 142935593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).