N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide

C18H25NO3 — CID 100533999

IUPACN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1OCC
InChIInChI=1S/C18H25NO3/c1-3-21-16-8-7-14(11-17(16)22-4-2)18(20)19-15-10-12-5-6-13(15)9-12/h7-8,11-13,15H,3-6,9-10H2,1-2H3,(H,19,20)/t12-,13+,15+/m0/s1
InChIKeyNLOQAVZHSAASMI-GZBFAFLISA-N
MW303.40 g/mol
LogP3.40
Rot. Bonds6

About N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide (PubChem CID 100533999) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide
PubChem CID100533999
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1OCC
InChIInChI=1S/C18H25NO3/c1-3-21-16-8-7-14(11-17(16)22-4-2)18(20)19-15-10-12-5-6-13(15)9-12/h7-8,11-13,15H,3-6,9-10H2,1-2H3,(H,19,20)/t12-,13+,15+/m0/s1
InChIKeyNLOQAVZHSAASMI-GZBFAFLISA-N
XLogP3.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 6952784
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 11907103
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide
CID 98736172
N-(2-bicyclo[2.2.1]heptanyl)-3-chloro-4-methoxybenzamide
CID 133178541
N-cyclohexyl-3,4-diethoxybenzamide
CID 917356
N-(2-bicyclo[2.2.1]heptanyl)-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287255
cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120674848
4-amino-N-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybenzamide
CID 107075411
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-iodobenzamide
CID 2231103
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
N-(2-bicyclo[2.2.1]heptanyl)-4-bromo-3-chlorobenzamide
CID 81306954

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide?
The IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide (CID 100533999) is N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1OCC.
What is the InChIKey of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide?
The InChIKey is NLOQAVZHSAASMI-GZBFAFLISA-N. The full InChI is InChI=1S/C18H25NO3/c1-3-21-16-8-7-14(11-17(16)22-4-2)18(20)19-15-10-12-5-6-13(15)9-12/h7-8,11-13,15H,3-6,9-10H2,1-2H3,(H,19,20)/t12-,13+,15+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide?
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide has a molecular weight of 303.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide is sourced from PubChem (CID 100533999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).