N-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide

C22H38N6O3 — CID 18338837

IUPACN-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide
SMILESNC(N)=NCCCC1NC(=O)C(C(=O)NC2CCCCC2)N(CC2CCCCC2)C1=O
InChIInChI=1S/C22H38N6O3/c23-22(24)25-13-7-12-17-21(31)28(14-15-8-3-1-4-9-15)18(20(30)27-17)19(29)26-16-10-5-2-6-11-16/h15-18H,1-14H2,(H,26,29)(H,27,30)(H4,23,24,25)
InChIKeyBDCAUTOEFBAQFJ-UHFFFAOYSA-N
MW434.59 g/mol
LogP0.76
Rot. Bonds8

About N-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide

N-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide (PubChem CID 18338837) has the molecular formula C22H38N6O3 and a molecular weight of 434.59 g/mol. Its IUPAC name is N-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide
PubChem CID18338837
Molecular FormulaC22H38N6O3
Molecular Weight434.59 g/mol
Exact Mass434.30
IUPAC NameN-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide
SMILESNC(N)=NCCCC1NC(=O)C(C(=O)NC2CCCCC2)N(CC2CCCCC2)C1=O
InChIInChI=1S/C22H38N6O3/c23-22(24)25-13-7-12-17-21(31)28(14-15-8-3-1-4-9-15)18(20(30)27-17)19(29)26-16-10-5-2-6-11-16/h15-18H,1-14H2,(H,26,29)(H,27,30)(H4,23,24,25)
InChIKeyBDCAUTOEFBAQFJ-UHFFFAOYSA-N
XLogP0.76
TPSA142.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-[(2-phenylphenyl)methyl]piperazine-2-carboxamide;N-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide;N-cyclohexyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-(oxolan-2-ylmethyl)piperazine-2-carboxamide;5-[3-(diaminomethylideneamino)propyl]-1-(3-imidazol-1-ylpropyl)-3,6-dioxo-N-(2,4,4-trimethylpentan-2-yl)piperazine-2-carboxamide;N,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide;methyl 2-[[5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-(3-phenylpropyl)piperazine-2-carbonyl]amino]acetate
CID 158880111
5-benzyl-N-cyclohexyl-3,6-dioxo-1-(2-phenylethyl)piperazine-2-carboxamide
CID 71162206
[[N'-[3-[5-(cyclobutylcarbamoyl)-3-oxopiperazin-2-yl]propyl]carbamimidoyl]amino]-iodolead
CID 143552689
2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine
CID 10038719
ethyl 4-[[N'-(4-cyclopentylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111814752
2-[[amino-(cyclohexylamino)methylidene]amino]-N,N-diethylacetamide
CID 112689629
(2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid
CID 24897325
1-(cyclopentylmethyl)-3,6-diethylpiperazine-2,5-dione
CID 64902210
1-cyclobutyl-2-(cycloheptylmethyl)guanidine
CID 122097653
ethyl 2-[[amino-(cyclohexylamino)methylidene]amino]acetate
CID 62361877
1-cyclohexyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088217
2-[3-[1-(3-cyclohexyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-2-yl)-2,5-dioxoimidazolidin-4-yl]propyl]guanidine
CID 74990008

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide?
The IUPAC name of N-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide (CID 18338837) is N-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide?
The canonical SMILES for N-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide is NC(N)=NCCCC1NC(=O)C(C(=O)NC2CCCCC2)N(CC2CCCCC2)C1=O.
What is the InChIKey of N-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide?
The InChIKey is BDCAUTOEFBAQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O3/c23-22(24)25-13-7-12-17-21(31)28(14-15-8-3-1-4-9-15)18(20(30)27-17)19(29)26-16-10-5-2-6-11-16/h15-18H,1-14H2,(H,26,29)(H,27,30)(H4,23,24,25).
What are the key properties of N-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide?
N-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide has a molecular weight of 434.59 g/mol, XLogP of 0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide is sourced from PubChem (CID 18338837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).