N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide

C17H24N4O2 — CID 111603219

IUPACN,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)N(C)C)NCc1oc2ccccc2c1C
InChIInChI=1S/C17H24N4O2/c1-12-13-7-5-6-8-14(13)23-15(12)11-20-17(18-2)19-10-9-16(22)21(3)4/h5-8H,9-11H2,1-4H3,(H2,18,19,20)
InChIKeyOBPZRRXXARMNPY-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.88
Rot. Bonds5

About N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide

N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111603219) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111603219
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC NameN,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)N(C)C)NCc1oc2ccccc2c1C
InChIInChI=1S/C17H24N4O2/c1-12-13-7-5-6-8-14(13)23-15(12)11-20-17(18-2)19-10-9-16(22)21(3)4/h5-8H,9-11H2,1-4H3,(H2,18,19,20)
InChIKeyOBPZRRXXARMNPY-UHFFFAOYSA-N
XLogP1.88
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111603319
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603426
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603302
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603857
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602801
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603142
1-(3-ethoxypropyl)-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602719
3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111603107
tert-butyl N-[3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111603829
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603393
1-[4-(diethylamino)butyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603005
4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111602497

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide (CID 111603219) is N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)N(C)C)NCc1oc2ccccc2c1C.
What is the InChIKey of N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is OBPZRRXXARMNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12-13-7-5-6-8-14(13)23-15(12)11-20-17(18-2)19-10-9-16(22)21(3)4/h5-8H,9-11H2,1-4H3,(H2,18,19,20).
What are the key properties of N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide?
N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 316.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111603219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).