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

C16H30N6O3 — CID 18338832

IUPACN-butyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-propylpiperazine-2-carboxamide
SMILESCCCCNC(=O)C1C(=O)NC(CCCN=C(N)N)C(=O)N1CCC
InChIInChI=1S/C16H30N6O3/c1-3-5-8-19-13(23)12-14(24)21-11(7-6-9-20-16(17)18)15(25)22(12)10-4-2/h11-12H,3-10H2,1-2H3,(H,19,23)(H,21,24)(H4,17,18,20)
InChIKeyHJWTWXLPZDZSKG-UHFFFAOYSA-N
MW354.46 g/mol
LogP-0.94
Rot. Bonds10

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

N-butyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-propylpiperazine-2-carboxamide (PubChem CID 18338832) has the molecular formula C16H30N6O3 and a molecular weight of 354.46 g/mol. Its IUPAC name is N-butyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-propylpiperazine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-propylpiperazine-2-carboxamide
PubChem CID18338832
Molecular FormulaC16H30N6O3
Molecular Weight354.46 g/mol
Exact Mass354.24
IUPAC NameN-butyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-propylpiperazine-2-carboxamide
SMILESCCCCNC(=O)C1C(=O)NC(CCCN=C(N)N)C(=O)N1CCC
InChIInChI=1S/C16H30N6O3/c1-3-5-8-19-13(23)12-14(24)21-11(7-6-9-20-16(17)18)15(25)22(12)10-4-2/h11-12H,3-10H2,1-2H3,(H,19,23)(H,21,24)(H4,17,18,20)
InChIKeyHJWTWXLPZDZSKG-UHFFFAOYSA-N
XLogP-0.94
TPSA142.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 5-0.94
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-ARA-NH2
CID 46864279
N-(4-Amino-5-oxo-5-piperidin-1-yl-pentyl)-guanidine
CID 20198196
Ac-ARA-CONHMe
CID 46889986
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-Abu-Arg-Ala-NH2
CID 54767221
Ac-Ala-Arg-Abu-NH2
CID 54767557
Ac-ARA-CONMe2
CID 46889987
(2S)-2-amino-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide
CID 7019987
Ac-AR-NH2
CID 46889982

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-propylpiperazine-2-carboxamide?
The IUPAC name of N-butyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-propylpiperazine-2-carboxamide (CID 18338832) is N-butyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-propylpiperazine-2-carboxamide.
What is the SMILES notation for N-butyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-propylpiperazine-2-carboxamide?
The canonical SMILES for N-butyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-propylpiperazine-2-carboxamide is CCCCNC(=O)C1C(=O)NC(CCCN=C(N)N)C(=O)N1CCC.
What is the InChIKey of N-butyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-propylpiperazine-2-carboxamide?
The InChIKey is HJWTWXLPZDZSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O3/c1-3-5-8-19-13(23)12-14(24)21-11(7-6-9-20-16(17)18)15(25)22(12)10-4-2/h11-12H,3-10H2,1-2H3,(H,19,23)(H,21,24)(H4,17,18,20).
What are the key properties of N-butyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-propylpiperazine-2-carboxamide?
N-butyl-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1-propylpiperazine-2-carboxamide has a molecular weight of 354.46 g/mol, XLogP of -0.94, 10 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]-3,6-dioxo-1-propylpiperazine-2-carboxamide is sourced from PubChem (CID 18338832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).