(Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide

C17H26N6O2 — CID 135220228

IUPAC(Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide
SMILES[H]/N=C/C=C(C(N)=O)/C(N)=N/c1ccc(OCCNCCNCC)cc1
InChIInChI=1S/C17H26N6O2/c1-2-21-9-10-22-11-12-25-14-5-3-13(4-6-14)23-16(19)15(7-8-18)17(20)24/h3-8,18,21-22H,2,9-12H2,1H3,(H2,19,23)(H2,20,24)/b15-7-,18-8+
InChIKeyDPILWXABKRDLGE-HAFSTUDVSA-N
MW346.44 g/mol
LogP0.31
Rot. Bonds12

About (Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide

(Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide (PubChem CID 135220228) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is (Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide.

Molecular Properties

Compound Name(Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide
PubChem CID135220228
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name(Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide
SMILES[H]/N=C/C=C(C(N)=O)/C(N)=N/c1ccc(OCCNCCNCC)cc1
InChIInChI=1S/C17H26N6O2/c1-2-21-9-10-22-11-12-25-14-5-3-13(4-6-14)23-16(19)15(7-8-18)17(20)24/h3-8,18,21-22H,2,9-12H2,1H3,(H2,19,23)(H2,20,24)/b15-7-,18-8+
InChIKeyDPILWXABKRDLGE-HAFSTUDVSA-N
XLogP0.31
TPSA138.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[4-[2-(ethylamino)ethoxy]phenyl]-N-formylacetamide
CID 88991365
N-[4-[2-(ethylamino)ethoxy]phenyl]acetamide
CID 103074267
1-[4-[2-(ethylamino)ethoxy]phenyl]butan-2-one
CID 167241747
2-[5-[2-[3-(4-methanimidoylphenoxy)propylamino]ethylamino]pentyl]guanidine
CID 144860201
N-ethyl-2-(4-ethylphenoxy)ethanamine;hydrochloride
CID 75531601
2-(4-chlorophenoxy)-N-ethylethanamine;hydrochloride
CID 75531594
N-ethyl-2-(4-fluorophenoxy)ethanamine;N-methylmethanamine
CID 22368875
3-[2-(4-ethoxyphenoxy)ethylamino]propanoic acid
CID 43386866
N-[2-(ethylamino)ethyl]-4-(4-methoxyphenoxy)butanamide;hydrochloride
CID 119504704
2-[2-(4-pentylphenoxy)ethylamino]acetamide
CID 58097092
N-[2-[2-[2-[2-[2-(4-butylphenoxy)ethylamino]ethylamino]ethylamino]ethylamino]ethyl]acetamide
CID 71342969
2-(4-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]ethanamine
CID 18793139

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide?
The IUPAC name of (Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide (CID 135220228) is (Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide.
What is the SMILES notation for (Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide?
The canonical SMILES for (Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide is [H]/N=C/C=C(C(N)=O)/C(N)=N/c1ccc(OCCNCCNCC)cc1.
What is the InChIKey of (Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide?
The InChIKey is DPILWXABKRDLGE-HAFSTUDVSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-2-21-9-10-22-11-12-25-14-5-3-13(4-6-14)23-16(19)15(7-8-18)17(20)24/h3-8,18,21-22H,2,9-12H2,1H3,(H2,19,23)(H2,20,24)/b15-7-,18-8+.
What are the key properties of (Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide?
(Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide has a molecular weight of 346.44 g/mol, XLogP of 0.31, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[N'-[4-[2-[2-(ethylamino)ethylamino]ethoxy]phenyl]carbamimidoyl]-4-iminobut-2-enamide is sourced from PubChem (CID 135220228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).