1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine

C19H30F2N4O2 — CID 111288319

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H30F2N4O2/c1-22-19(23-9-3-4-10-25-11-13-26-14-12-25)24(2)15-16-5-7-17(8-6-16)27-18(20)21/h5-8,18H,3-4,9-15H2,1-2H3,(H,22,23)
InChIKeyGNCGUOJANAMFBM-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.41
Rot. Bonds9

About 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine (PubChem CID 111288319) has the molecular formula C19H30F2N4O2 and a molecular weight of 384.47 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine
PubChem CID111288319
Molecular FormulaC19H30F2N4O2
Molecular Weight384.47 g/mol
Exact Mass384.23
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H30F2N4O2/c1-22-19(23-9-3-4-10-25-11-13-26-14-12-25)24(2)15-16-5-7-17(8-6-16)27-18(20)21/h5-8,18H,3-4,9-15H2,1-2H3,(H,22,23)
InChIKeyGNCGUOJANAMFBM-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
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

2-[2-[[5-[(4-Fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 11950660
N-((4-Methoxyphenyl)methyl)-N',N''-dimethylguanidine
CID 42765
2-[2-[[1-[(4-Methoxyphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677468
2-[2-[[1-[(4-Fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677475
2-[2-[[5-[(4-Methoxyphenyl)methyl]-4,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677477
2-[(4-Methoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine
CID 9840329
1-[4-[[[4-(Trifluoromethoxy)phenyl]methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 53554362
2-{4-[({1-[4-(Trifluoromethoxy)phenyl]ethyl}amino)methyl]piperidin-1-yl}ethan-1-ol
CID 53572840
(4-Methoxy-benzyl)-(2-morpholin-4-yl-ethyl)-amine
CID 3152375
1-(2-(5-Butyl-1-(4-methoxybenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950479
1-[(4-Methoxyphenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 45483585
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 4841578

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine (CID 111288319) is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine is C/N=C(\NCCCCN1CCOCC1)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine?
The InChIKey is GNCGUOJANAMFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4O2/c1-22-19(23-9-3-4-10-25-11-13-26-14-12-25)24(2)15-16-5-7-17(8-6-16)27-18(20)21/h5-8,18H,3-4,9-15H2,1-2H3,(H,22,23).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine?
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine has a molecular weight of 384.47 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111288319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).