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

C19H36N6O3 — CID 18338831

IUPACN-butyl-5-[3-(diaminomethylideneamino)propyl]-1-hexyl-3,6-dioxopiperazine-2-carboxamide
SMILESCCCCCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1C(=O)NCCCC
InChIInChI=1S/C19H36N6O3/c1-3-5-7-8-13-25-15(16(26)22-11-6-4-2)17(27)24-14(18(25)28)10-9-12-23-19(20)21/h14-15H,3-13H2,1-2H3,(H,22,26)(H,24,27)(H4,20,21,23)
InChIKeyKXOXFBFXBGCFGD-UHFFFAOYSA-N
MW396.54 g/mol
LogP0.23
Rot. Bonds13

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

N-butyl-5-[3-(diaminomethylideneamino)propyl]-1-hexyl-3,6-dioxopiperazine-2-carboxamide (PubChem CID 18338831) has the molecular formula C19H36N6O3 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-butyl-5-[3-(diaminomethylideneamino)propyl]-1-hexyl-3,6-dioxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[3-(diaminomethylideneamino)propyl]-1-hexyl-3,6-dioxopiperazine-2-carboxamide
PubChem CID18338831
Molecular FormulaC19H36N6O3
Molecular Weight396.54 g/mol
Exact Mass396.28
IUPAC NameN-butyl-5-[3-(diaminomethylideneamino)propyl]-1-hexyl-3,6-dioxopiperazine-2-carboxamide
SMILESCCCCCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1C(=O)NCCCC
InChIInChI=1S/C19H36N6O3/c1-3-5-7-8-13-25-15(16(26)22-11-6-4-2)17(27)24-14(18(25)28)10-9-12-23-19(20)21/h14-15H,3-13H2,1-2H3,(H,22,26)(H,24,27)(H4,20,21,23)
InChIKeyKXOXFBFXBGCFGD-UHFFFAOYSA-N
XLogP0.23
TPSA142.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 50.23
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

Ciraparantag
CID 71576543
Ac-Ala-Arg-Ala-NHiPr
CID 54765828
Ac-Ala-Arg-Ala-NHcHex
CID 54765991
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-oxo-1-(pentan-3-ylamino)propan-2-yl]pentanamide
CID 54765992
4-Guanidino-N-(4-{(S)-5-[4-((S)-4-guanidino-butyrylamino)-butyl]-6-oxo-3-oxo-piperazin-2-yl}-butyl)-butyramide
CID 44390082
N-[4-[(2S,5S)-5-[4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butyl]-3-(diaminomethylideneamino)propanamide
CID 44390218
Ac-ARA-CONMe2
CID 46889987
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]hexanamide
CID 53329456
Ac-Lys-Lys-Arg-NH2
CID 168294079
5-(3-aminopropylamino)-N-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]pentanamide
CID 10642985
2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide
CID 10795864
2-acetamido-N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]propanediamide
CID 10836300

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[3-(diaminomethylideneamino)propyl]-1-hexyl-3,6-dioxopiperazine-2-carboxamide?
The IUPAC name of N-butyl-5-[3-(diaminomethylideneamino)propyl]-1-hexyl-3,6-dioxopiperazine-2-carboxamide (CID 18338831) is N-butyl-5-[3-(diaminomethylideneamino)propyl]-1-hexyl-3,6-dioxopiperazine-2-carboxamide.
What is the SMILES notation for N-butyl-5-[3-(diaminomethylideneamino)propyl]-1-hexyl-3,6-dioxopiperazine-2-carboxamide?
The canonical SMILES for N-butyl-5-[3-(diaminomethylideneamino)propyl]-1-hexyl-3,6-dioxopiperazine-2-carboxamide is CCCCCCN1C(=O)C(CCCN=C(N)N)NC(=O)C1C(=O)NCCCC.
What is the InChIKey of N-butyl-5-[3-(diaminomethylideneamino)propyl]-1-hexyl-3,6-dioxopiperazine-2-carboxamide?
The InChIKey is KXOXFBFXBGCFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O3/c1-3-5-7-8-13-25-15(16(26)22-11-6-4-2)17(27)24-14(18(25)28)10-9-12-23-19(20)21/h14-15H,3-13H2,1-2H3,(H,22,26)(H,24,27)(H4,20,21,23).
What are the key properties of N-butyl-5-[3-(diaminomethylideneamino)propyl]-1-hexyl-3,6-dioxopiperazine-2-carboxamide?
N-butyl-5-[3-(diaminomethylideneamino)propyl]-1-hexyl-3,6-dioxopiperazine-2-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 0.23, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[3-(diaminomethylideneamino)propyl]-1-hexyl-3,6-dioxopiperazine-2-carboxamide is sourced from PubChem (CID 18338831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).