N-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide

C19H22N4O5 — CID 66748308

IUPACN-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide
SMILESCOc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)NCCCN
InChIInChI=1S/C19H22N4O5/c1-26-15-5-3-12(9-14(15)18(24)21-8-2-7-20)22-19(25)23-13-4-6-16-17(10-13)28-11-27-16/h3-6,9-10H,2,7-8,11,20H2,1H3,(H,21,24)(H2,22,23,25)
InChIKeyVXKYSIFNXYPDQK-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.15
Rot. Bonds7

About N-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide

N-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide (PubChem CID 66748308) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide
PubChem CID66748308
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC NameN-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide
SMILESCOc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)NCCCN
InChIInChI=1S/C19H22N4O5/c1-26-15-5-3-12(9-14(15)18(24)21-8-2-7-20)22-19(25)23-13-4-6-16-17(10-13)28-11-27-16/h3-6,9-10H,2,7-8,11,20H2,1H3,(H,21,24)(H2,22,23,25)
InChIKeyVXKYSIFNXYPDQK-UHFFFAOYSA-N
XLogP2.15
TPSA123.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide?
The IUPAC name of N-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide (CID 66748308) is N-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide.
What is the SMILES notation for N-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide?
The canonical SMILES for N-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide is COc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)NCCCN.
What is the InChIKey of N-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide?
The InChIKey is VXKYSIFNXYPDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-26-15-5-3-12(9-14(15)18(24)21-8-2-7-20)22-19(25)23-13-4-6-16-17(10-13)28-11-27-16/h3-6,9-10H,2,7-8,11,20H2,1H3,(H,21,24)(H2,22,23,25).
What are the key properties of N-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide?
N-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide has a molecular weight of 386.41 g/mol, XLogP of 2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methoxybenzamide is sourced from PubChem (CID 66748308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).