N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide

C23H28N4O2 — CID 111950071

IUPACN-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCC2)c1)NCC1Cc2ccccc2O1
InChIInChI=1S/C23H28N4O2/c1-24-23(26-15-20-13-18-7-2-3-11-21(18)29-20)25-14-16-6-4-10-19(12-16)27-22(28)17-8-5-9-17/h2-4,6-7,10-12,17,20H,5,8-9,13-15H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeySBQLBLLUJNYPES-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.09
Rot. Bonds6

About N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide

N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 111950071) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID111950071
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC NameN-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCC2)c1)NCC1Cc2ccccc2O1
InChIInChI=1S/C23H28N4O2/c1-24-23(26-15-20-13-18-7-2-3-11-21(18)29-20)25-14-16-6-4-10-19(12-16)27-22(28)17-8-5-9-17/h2-4,6-7,10-12,17,20H,5,8-9,13-15H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeySBQLBLLUJNYPES-UHFFFAOYSA-N
XLogP3.09
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.09
H-Bond Donors ≤ 53
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-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111949278
N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111950271
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111949943
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876866
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111950225
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111957603
N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111710286
tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886979
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111623583
N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111882907
N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111383595
N-[3-[[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111676906

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide (CID 111950071) is N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide is C/N=C(\NCc1cccc(NC(=O)C2CCC2)c1)NCC1Cc2ccccc2O1.
What is the InChIKey of N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is SBQLBLLUJNYPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-24-23(26-15-20-13-18-7-2-3-11-21(18)29-20)25-14-16-6-4-10-19(12-16)27-22(28)17-8-5-9-17/h2-4,6-7,10-12,17,20H,5,8-9,13-15H2,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 392.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 111950071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).