(Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide

C12H25N5O — CID 145336739

IUPAC(Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide
SMILES[H]/N=C(N)/C=C(\NC(C)C)C(=O)NCCNCCC
InChIInChI=1S/C12H25N5O/c1-4-5-15-6-7-16-12(18)10(8-11(13)14)17-9(2)3/h8-9,15,17H,4-7H2,1-3H3,(H3,13,14)(H,16,18)/b10-8-
InChIKeyJEMKYURCRWVEHI-NTMALXAHSA-N
MW255.37 g/mol
LogP-0.08
Rot. Bonds9

About (Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide

(Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide (PubChem CID 145336739) has the molecular formula C12H25N5O and a molecular weight of 255.37 g/mol. Its IUPAC name is (Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide
PubChem CID145336739
Molecular FormulaC12H25N5O
Molecular Weight255.37 g/mol
Exact Mass255.21
IUPAC Name(Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide
SMILES[H]/N=C(N)/C=C(\NC(C)C)C(=O)NCCNCCC
InChIInChI=1S/C12H25N5O/c1-4-5-15-6-7-16-12(18)10(8-11(13)14)17-9(2)3/h8-9,15,17H,4-7H2,1-3H3,(H3,13,14)(H,16,18)/b10-8-
InChIKeyJEMKYURCRWVEHI-NTMALXAHSA-N
XLogP-0.08
TPSA103.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-(propylamino)ethyl]butanamide
CID 62658824
N'-[2-[[2-oxo-2-(propylamino)acetyl]amino]ethyl]oxamide
CID 86248796
(Z)-3-(butylamino)but-2-enimidamide
CID 146481635
N-propan-2-yl-2-(propylamino)acetamide
CID 28586282
2-imino-3-methyl-N-(4-oxobutyl)butanamide
CID 143685518
N-[2-(propylamino)ethyl]cyclobutanecarboxamide
CID 62658991
1-ethyl-3-[2-(propylamino)ethyl]urea
CID 62664925
2-cyclopropyl-N-[2-(propylamino)ethyl]propanamide
CID 115563513
methyl 2-(propylcarbamothioylamino)propanoate
CID 116507684
(E)-2-amino-N,N'-dipropylbut-2-enediamide
CID 90409713
(Z)-3-(2-fluoropropylamino)but-2-enimidamide
CID 146481550
1-[2-(carbamoylamino)ethyl]-3-propan-2-ylurea
CID 116657505

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide?
The IUPAC name of (Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide (CID 145336739) is (Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide.
What is the SMILES notation for (Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide?
The canonical SMILES for (Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide is [H]/N=C(N)/C=C(\NC(C)C)C(=O)NCCNCCC.
What is the InChIKey of (Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide?
The InChIKey is JEMKYURCRWVEHI-NTMALXAHSA-N. The full InChI is InChI=1S/C12H25N5O/c1-4-5-15-6-7-16-12(18)10(8-11(13)14)17-9(2)3/h8-9,15,17H,4-7H2,1-3H3,(H3,13,14)(H,16,18)/b10-8-.
What are the key properties of (Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide?
(Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide has a molecular weight of 255.37 g/mol, XLogP of -0.08, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide is sourced from PubChem (CID 145336739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).