N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide

C18H35N3O3 — CID 164604726

IUPACN-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide
SMILESCCCC(CC)COC(C)C(NC(C)=O)C(=O)N1CCCC1CN
InChIInChI=1S/C18H35N3O3/c1-5-8-15(6-2)12-24-13(3)17(20-14(4)22)18(23)21-10-7-9-16(21)11-19/h13,15-17H,5-12,19H2,1-4H3,(H,20,22)
InChIKeyNMXMUFVNEAKZDQ-UHFFFAOYSA-N
MW341.50 g/mol
LogP1.67
Rot. Bonds10

About N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide

N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide (PubChem CID 164604726) has the molecular formula C18H35N3O3 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide
PubChem CID164604726
Molecular FormulaC18H35N3O3
Molecular Weight341.50 g/mol
Exact Mass341.27
IUPAC NameN-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide
SMILESCCCC(CC)COC(C)C(NC(C)=O)C(=O)N1CCCC1CN
InChIInChI=1S/C18H35N3O3/c1-5-8-15(6-2)12-24-13(3)17(20-14(4)22)18(23)21-10-7-9-16(21)11-19/h13,15-17H,5-12,19H2,1-4H3,(H,20,22)
InChIKeyNMXMUFVNEAKZDQ-UHFFFAOYSA-N
XLogP1.67
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 162653515
(3S,6S,9S,18S,21S)-9-amino-N,N,3-trimethyl-6-(2-methylpropyl)-2,5,8,20-tetraoxo-11,16-dioxa-1,4,7,19-tetrazabicyclo[19.3.0]tetracosane-18-carboxamide
CID 162673345
(16S,19S,22S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-19-[(2S)-butan-2-yl]-2,5,18,21-tetraoxo-14-oxa-1,4,17,20-tetrazabicyclo[20.3.0]pentacosa-9,11-diyne-16-carboxamide
CID 166633102
Xentrivalpeptide J
CID 71619935
Xentrivalpeptide K
CID 71619936
Xentrivalpeptide M
CID 71620037
Nodupetide
CID 132494469
Iso-isariin D
CID 139586377
4-(cyclopropanecarbonyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 42669897
8-methyl-4-propanoyl-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71956171
8-Methyl-N-(propan-2-YL)-4-propanoyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71956174
8-methyl-4-(3-methylbutanoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71956178

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide (CID 164604726) is N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide is CCCC(CC)COC(C)C(NC(C)=O)C(=O)N1CCCC1CN.
What is the InChIKey of N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide?
The InChIKey is NMXMUFVNEAKZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O3/c1-5-8-15(6-2)12-24-13(3)17(20-14(4)22)18(23)21-10-7-9-16(21)11-19/h13,15-17H,5-12,19H2,1-4H3,(H,20,22).
What are the key properties of N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide?
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide has a molecular weight of 341.50 g/mol, XLogP of 1.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-ethylpentoxy)-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 164604726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).