N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide

C21H32N2O6 — CID 6723761

IUPACN-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](CO)C(=O)NC2CCCCCCC2)cc(OC)c1OC
InChIInChI=1S/C21H32N2O6/c1-27-17-11-14(12-18(28-2)19(17)29-3)20(25)23-16(13-24)21(26)22-15-9-7-5-4-6-8-10-15/h11-12,15-16,24H,4-10,13H2,1-3H3,(H,22,26)(H,23,25)/t16-/m0/s1
InChIKeyJCYDFIRMAQDQMS-INIZCTEOSA-N
MW408.50 g/mol
LogP2.03
Rot. Bonds8

About N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide

N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 6723761) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID6723761
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC NameN-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](CO)C(=O)NC2CCCCCCC2)cc(OC)c1OC
InChIInChI=1S/C21H32N2O6/c1-27-17-11-14(12-18(28-2)19(17)29-3)20(25)23-16(13-24)21(26)22-15-9-7-5-4-6-8-10-15/h11-12,15-16,24H,4-10,13H2,1-3H3,(H,22,26)(H,23,25)/t16-/m0/s1
InChIKeyJCYDFIRMAQDQMS-INIZCTEOSA-N
XLogP2.03
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
1-cyclohexyl-3-[(3,4,5-trimethoxybenzoyl)amino]urea
CID 1358989
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 87850224
N-[(2S)-1-(cyclopentylamino)-3-hydroxy-1-oxopropan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 6722844
3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 6723604
N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide
CID 6723334
N-(3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl)-3,4,5-trimethoxybenzamide
CID 4230551
N-[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 6723748
(2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 80748225
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3,4,5-trimethoxybenzamide
CID 108549277
3-acetamido-N-(2-amino-1-cyclohexylethyl)-4,5-dimethoxybenzamide
CID 119589329
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide (CID 6723761) is N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N[C@@H](CO)C(=O)NC2CCCCCCC2)cc(OC)c1OC.
What is the InChIKey of N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is JCYDFIRMAQDQMS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-27-17-11-14(12-18(28-2)19(17)29-3)20(25)23-16(13-24)21(26)22-15-9-7-5-4-6-8-10-15/h11-12,15-16,24H,4-10,13H2,1-3H3,(H,22,26)(H,23,25)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide?
N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 408.50 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 6723761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).