1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide

C21H33N5O2 — CID 70273027

IUPAC1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide
SMILESCN(CCc1ccccc1)C(=O)C1(C(=O)NCCCCN=C(N)N)CCCC1
InChIInChI=1S/C21H33N5O2/c1-26(16-11-17-9-3-2-4-10-17)19(28)21(12-5-6-13-21)18(27)24-14-7-8-15-25-20(22)23/h2-4,9-10H,5-8,11-16H2,1H3,(H,24,27)(H4,22,23,25)
InChIKeyDRIMPDXUXNVVPI-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.42
Rot. Bonds10

About 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide

1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide (PubChem CID 70273027) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide
PubChem CID70273027
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide
SMILESCN(CCc1ccccc1)C(=O)C1(C(=O)NCCCCN=C(N)N)CCCC1
InChIInChI=1S/C21H33N5O2/c1-26(16-11-17-9-3-2-4-10-17)19(28)21(12-5-6-13-21)18(27)24-14-7-8-15-25-20(22)23/h2-4,9-10H,5-8,11-16H2,1H3,(H,24,27)(H4,22,23,25)
InChIKeyDRIMPDXUXNVVPI-UHFFFAOYSA-N
XLogP1.42
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.42
H-Bond Donors ≤ 53
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

S-18326
CID 9891654
H-Arg-Arg-bAla(3S-iBu)-N(Me)Phe-NH2
CID 118725667
6-(diaminomethylideneamino)-N-[1-(2-phenylacetyl)pyrrolidin-3-yl]hexanamide
CID 10428555
H-bAla-Phe-Leu-Leu-Arg-NH2
CID 10461499
6-(diaminomethylideneamino)-N-[4-[[2-(4-fluorophenyl)acetyl]amino]butyl]hexanamide
CID 10595892
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-phenylpropanediamide
CID 10647116
N-[4-(3-aminopropylamino)butyl]-2-benzyl-N'-[6-(diaminomethylideneamino)hexyl]propanediamide
CID 10790199
6-(diaminomethylideneamino)-N-[4-[(2-phenylacetyl)amino]butyl]hexanamide
CID 10832446
6-[(Aminoiminomethyl)amino]-N-[[1-(2-phenylacetyl)-4-piperidinyl]methyl]hexanamide
CID 11361220
N-[1-(2-amino-3-phenylpropanoyl)pyrrolidin-3-yl]-6-(diaminomethylideneamino)hexanamide
CID 12134883
Ac-Pro-Phe-Arg-NH2
CID 14999606
(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]pyrrolidine-2-carboxamide
CID 44363537

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide (CID 70273027) is 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide is CN(CCc1ccccc1)C(=O)C1(C(=O)NCCCCN=C(N)N)CCCC1.
What is the InChIKey of 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide?
The InChIKey is DRIMPDXUXNVVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-26(16-11-17-9-3-2-4-10-17)19(28)21(12-5-6-13-21)18(27)24-14-7-8-15-25-20(22)23/h2-4,9-10H,5-8,11-16H2,1H3,(H,24,27)(H4,22,23,25).
What are the key properties of 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide?
1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide has a molecular weight of 387.53 g/mol, XLogP of 1.42, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(diaminomethylideneamino)butyl]-1-N'-methyl-1-N'-(2-phenylethyl)cyclopentane-1,1-dicarboxamide is sourced from PubChem (CID 70273027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).