1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide

C18H27N5O2 — CID 70271375

IUPAC1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide
SMILESNC(N)=NCCCCNC(=O)C1(C(=O)NCc2ccccc2)CCC1
InChIInChI=1S/C18H27N5O2/c19-17(20)22-12-5-4-11-21-15(24)18(9-6-10-18)16(25)23-13-14-7-2-1-3-8-14/h1-3,7-8H,4-6,9-13H2,(H,21,24)(H,23,25)(H4,19,20,22)
InChIKeyHOLBUHDRJNJODW-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.64
Rot. Bonds9

About 1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide

1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide (PubChem CID 70271375) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide
PubChem CID70271375
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide
SMILESNC(N)=NCCCCNC(=O)C1(C(=O)NCc2ccccc2)CCC1
InChIInChI=1S/C18H27N5O2/c19-17(20)22-12-5-4-11-21-15(24)18(9-6-10-18)16(25)23-13-14-7-2-1-3-8-14/h1-3,7-8H,4-6,9-13H2,(H,21,24)(H,23,25)(H4,19,20,22)
InChIKeyHOLBUHDRJNJODW-UHFFFAOYSA-N
XLogP0.64
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-N-[4-(diaminomethylideneamino)butyl]-1-N'-(2-methyl-1-phenylpropan-2-yl)cyclopentane-1,1-dicarboxamide
CID 70274548
1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide
CID 70273027
N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758
1-N-(3-phenylpropyl)-1-N'-(pyridin-4-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976958
N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945
1-(N'-hydroxycarbamimidoyl)-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 76920459
1-benzyl-3-(4-isothiocyanatobutyl)urea
CID 155519311
1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 11682835
N-benzyl-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971956
[(1R)-4-amino-1-[[1-(benzylcarbamoyl)cyclopentanecarbonyl]amino]butyl]boronic acid
CID 54233865
5-(benzylcarbamoylamino)pentanamide
CID 106235188
N-[(4-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919837

Frequently Asked Questions

What is the IUPAC name of 1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide?
The IUPAC name of 1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide (CID 70271375) is 1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide is NC(N)=NCCCCNC(=O)C1(C(=O)NCc2ccccc2)CCC1.
What is the InChIKey of 1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide?
The InChIKey is HOLBUHDRJNJODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c19-17(20)22-12-5-4-11-21-15(24)18(9-6-10-18)16(25)23-13-14-7-2-1-3-8-14/h1-3,7-8H,4-6,9-13H2,(H,21,24)(H,23,25)(H4,19,20,22).
What are the key properties of 1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide?
1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide has a molecular weight of 345.45 g/mol, XLogP of 0.64, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-benzyl-1-N-[4-(diaminomethylideneamino)butyl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 70271375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).