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

C17H32N6O3 — CID 18338767

IUPACN,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide
SMILESCCCCNC(=O)C1C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC
InChIInChI=1S/C17H32N6O3/c1-3-5-9-20-14(24)13-15(25)22-12(8-7-10-21-17(18)19)16(26)23(13)11-6-4-2/h12-13H,3-11H2,1-2H3,(H,20,24)(H,22,25)(H4,18,19,21)
InChIKeyWIHQBKWMZHMOOX-UHFFFAOYSA-N
MW368.48 g/mol
LogP-0.55
Rot. Bonds11

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

N,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide (PubChem CID 18338767) has the molecular formula C17H32N6O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is N,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide
PubChem CID18338767
Molecular FormulaC17H32N6O3
Molecular Weight368.48 g/mol
Exact Mass368.25
IUPAC NameN,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide
SMILESCCCCNC(=O)C1C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC
InChIInChI=1S/C17H32N6O3/c1-3-5-9-20-14(24)13-15(25)22-12(8-7-10-21-17(18)19)16(26)23(13)11-6-4-2/h12-13H,3-11H2,1-2H3,(H,20,24)(H,22,25)(H4,18,19,21)
InChIKeyWIHQBKWMZHMOOX-UHFFFAOYSA-N
XLogP-0.55
TPSA142.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 5-0.55
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'}

Analyze N,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide with MolForge

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Related Compounds

Ciraparantag
CID 71576543
N-(4-Amino-5-oxo-5-piperidin-1-yl-pentyl)-guanidine
CID 20198196
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
Ac-ARA-CONMe2
CID 46889987
Ac-AR-NH2
CID 46889982
H2N-Ara-NH2
CID 46889983
butanoyl-Ala-Arg-Ala-NH2
CID 54766151
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
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(1-tridecanoylpiperidin-2-yl)methyl]pentanamide
CID 44330901

Frequently Asked Questions

What is the IUPAC name of N,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide?
The IUPAC name of N,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide (CID 18338767) is N,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide.
What is the SMILES notation for N,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide?
The canonical SMILES for N,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide is CCCCNC(=O)C1C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC.
What is the InChIKey of N,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide?
The InChIKey is WIHQBKWMZHMOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O3/c1-3-5-9-20-14(24)13-15(25)22-12(8-7-10-21-17(18)19)16(26)23(13)11-6-4-2/h12-13H,3-11H2,1-2H3,(H,20,24)(H,22,25)(H4,18,19,21).
What are the key properties of N,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide?
N,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide has a molecular weight of 368.48 g/mol, XLogP of -0.55, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dibutyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazine-2-carboxamide is sourced from PubChem (CID 18338767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).