N-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide

C14H19N3O4 — CID 76977173

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
SMILESCCCC(C(=O)NCc1ccc2c(c1)OCO2)C(N)=NO
InChIInChI=1S/C14H19N3O4/c1-2-3-10(13(15)17-19)14(18)16-7-9-4-5-11-12(6-9)21-8-20-11/h4-6,10,19H,2-3,7-8H2,1H3,(H2,15,17)(H,16,18)
InChIKeySRISRCXPNCYTGP-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.19
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide (PubChem CID 76977173) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
PubChem CID76977173
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
SMILESCCCC(C(=O)NCc1ccc2c(c1)OCO2)C(N)=NO
InChIInChI=1S/C14H19N3O4/c1-2-3-10(13(15)17-19)14(18)16-7-9-4-5-11-12(6-9)21-8-20-11/h4-6,10,19H,2-3,7-8H2,1H3,(H2,15,17)(H,16,18)
InChIKeySRISRCXPNCYTGP-UHFFFAOYSA-N
XLogP1.19
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
2-(1,3-benzodioxol-5-ylmethylamino)-N'-hydroxypropanimidamide
CID 77028888
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349297
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide (CID 76977173) is N-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide is CCCC(C(=O)NCc1ccc2c(c1)OCO2)C(N)=NO.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide?
The InChIKey is SRISRCXPNCYTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-3-10(13(15)17-19)14(18)16-7-9-4-5-11-12(6-9)21-8-20-11/h4-6,10,19H,2-3,7-8H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide has a molecular weight of 293.32 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(N'-hydroxycarbamimidoyl)pentanamide is sourced from PubChem (CID 76977173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).