N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide

C18H29NO4 — CID 40584793

IUPACN,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCC[C@H](C)N(C(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H](C)CC
InChIInChI=1S/C18H29NO4/c1-8-12(3)19(13(4)9-2)18(20)14-10-15(21-5)17(23-7)16(11-14)22-6/h10-13H,8-9H2,1-7H3/t12-,13-/m0/s1
InChIKeyDXBOKWYWLTXTDK-STQMWFEESA-N
MW323.43 g/mol
LogP3.75
Rot. Bonds8

About N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide

N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 40584793) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID40584793
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC NameN,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCC[C@H](C)N(C(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H](C)CC
InChIInChI=1S/C18H29NO4/c1-8-12(3)19(13(4)9-2)18(20)14-10-15(21-5)17(23-7)16(11-14)22-6/h10-13H,8-9H2,1-7H3/t12-,13-/m0/s1
InChIKeyDXBOKWYWLTXTDK-STQMWFEESA-N
XLogP3.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 119955341
N-(2-aminopropyl)-3,4,5-trimethoxy-N-methylbenzamide
CID 63755028
N-(3-hydroxybutyl)-3,4,5-trimethoxy-N-methylbenzamide
CID 115673500
butan-2-yl 3,4,5-trimethoxybenzenecarboperoxoate
CID 173267443
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108538157
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
N-(cyclopropylmethyl)-3,4,5-trimethoxy-N-propylbenzamide
CID 78785886
2-[cyclopropyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 94718590
N-cyclopropyl-N-(2-hydroxyethyl)-3,4,5-trimethoxybenzamide
CID 43576979
N-(3-hydroxypentyl)-3,4,5-trimethoxybenzamide
CID 115703422
N-[2-[butan-2-yl(methyl)amino]ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 56823979

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide (CID 40584793) is N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide is CC[C@H](C)N(C(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H](C)CC.
What is the InChIKey of N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is DXBOKWYWLTXTDK-STQMWFEESA-N. The full InChI is InChI=1S/C18H29NO4/c1-8-12(3)19(13(4)9-2)18(20)14-10-15(21-5)17(23-7)16(11-14)22-6/h10-13H,8-9H2,1-7H3/t12-,13-/m0/s1.
What are the key properties of N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide?
N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 323.43 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 40584793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).