1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

C17H35N5O — CID 111392917

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCCOCC1CC1)NCCN1CCCN(C)CC1
InChIInChI=1S/C17H35N5O/c1-18-17(19-7-3-14-23-15-16-5-6-16)20-8-11-22-10-4-9-21(2)12-13-22/h16H,3-15H2,1-2H3,(H2,18,19,20)
InChIKeyPKGBBBIAVRWNDM-UHFFFAOYSA-N
MW325.50 g/mol
LogP0.61
Rot. Bonds9

About 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (PubChem CID 111392917) has the molecular formula C17H35N5O and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
PubChem CID111392917
Molecular FormulaC17H35N5O
Molecular Weight325.50 g/mol
Exact Mass325.28
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCCOCC1CC1)NCCN1CCCN(C)CC1
InChIInChI=1S/C17H35N5O/c1-18-17(19-7-3-14-23-15-16-5-6-16)20-8-11-22-10-4-9-21(2)12-13-22/h16H,3-15H2,1-2H3,(H2,18,19,20)
InChIKeyPKGBBBIAVRWNDM-UHFFFAOYSA-N
XLogP0.61
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111392760
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111392187
1-(3-ethoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111222136
1-(3-butoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111238908
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 110976413
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644525
1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111947361
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111390743
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111839786
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111392950
1-(3-butoxypropyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111238754
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111392491

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (CID 111392917) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is C/N=C(\NCCCOCC1CC1)NCCN1CCCN(C)CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The InChIKey is PKGBBBIAVRWNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O/c1-18-17(19-7-3-14-23-15-16-5-6-16)20-8-11-22-10-4-9-21(2)12-13-22/h16H,3-15H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine has a molecular weight of 325.50 g/mol, XLogP of 0.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is sourced from PubChem (CID 111392917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).