N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine

C17H28N4O2 — CID 18980285

IUPACN-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine
SMILESCOc1ccccc1OCCCNCCCNC1=NCCCN1
InChIInChI=1S/C17H28N4O2/c1-22-15-7-2-3-8-16(15)23-14-6-10-18-9-4-11-19-17-20-12-5-13-21-17/h2-3,7-8,18H,4-6,9-14H2,1H3,(H2,19,20,21)
InChIKeySFRJCDDYUYKKMK-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.38
Rot. Bonds10

About N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine

N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine (PubChem CID 18980285) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine
PubChem CID18980285
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC NameN-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine
SMILESCOc1ccccc1OCCCNCCCNC1=NCCCN1
InChIInChI=1S/C17H28N4O2/c1-22-15-7-2-3-8-16(15)23-14-6-10-18-9-4-11-19-17-20-12-5-13-21-17/h2-3,7-8,18H,4-6,9-14H2,1H3,(H2,19,20,21)
InChIKeySFRJCDDYUYKKMK-UHFFFAOYSA-N
XLogP1.38
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-Bis[3-(4-fluorophenoxy)propyl]guanidine
CID 72950699
N-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 2123608
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine
CID 44322821
Urea, N-(5,6-dihydro-6-(phenoxymethyl)-4H-1,3-oxazin-2-yl)-N-methyl-N'-propyl-
CID 3044022
(3-(2-Methoxyphenoxy)propyl)(methyl)amine
CID 6486607
N,N'-dibutyl-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 44380500
N-[3-(4-fluorophenoxy)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 51131536
N-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 53541642
1-[3-(2-Ethoxyphenoxy)propyl]piperazine
CID 2581595
N-(tert-butyl)-3-(2-methoxyphenoxy)-1-propanamine
CID 2248782
N-[3-(4-fluorophenoxy)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 51131535
N-(2-phenoxyethyl)-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 75418971

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine?
The IUPAC name of N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine (CID 18980285) is N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine.
What is the SMILES notation for N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine?
The canonical SMILES for N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine is COc1ccccc1OCCCNCCCNC1=NCCCN1.
What is the InChIKey of N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine?
The InChIKey is SFRJCDDYUYKKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-22-15-7-2-3-8-16(15)23-14-6-10-18-9-4-11-19-17-20-12-5-13-21-17/h2-3,7-8,18H,4-6,9-14H2,1H3,(H2,19,20,21).
What are the key properties of N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine?
N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine has a molecular weight of 320.44 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 18980285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).