N'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide

C15H27N7 — CID 174034616

IUPACN'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide
SMILESC/N=C(\N=C(C)N)Nc1ccc(N(C)CCN(C)C)c(N)c1
InChIInChI=1S/C15H27N7/c1-11(16)19-15(18-2)20-12-6-7-14(13(17)10-12)22(5)9-8-21(3)4/h6-7,10H,8-9,17H2,1-5H3,(H3,16,18,19,20)
InChIKeyMGMFYEQXXVFTAY-UHFFFAOYSA-N
MW305.43 g/mol
LogP1.04
Rot. Bonds5

About N'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide

N'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide (PubChem CID 174034616) has the molecular formula C15H27N7 and a molecular weight of 305.43 g/mol. Its IUPAC name is N'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide.

Molecular Properties

Compound NameN'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide
PubChem CID174034616
Molecular FormulaC15H27N7
Molecular Weight305.43 g/mol
Exact Mass305.23
IUPAC NameN'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide
SMILESC/N=C(\N=C(C)N)Nc1ccc(N(C)CCN(C)C)c(N)c1
InChIInChI=1S/C15H27N7/c1-11(16)19-15(18-2)20-12-6-7-14(13(17)10-12)22(5)9-8-21(3)4/h6-7,10H,8-9,17H2,1-5H3,(H3,16,18,19,20)
InChIKeyMGMFYEQXXVFTAY-UHFFFAOYSA-N
XLogP1.04
TPSA95.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide?
The IUPAC name of N'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide (CID 174034616) is N'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide.
What is the SMILES notation for N'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide?
The canonical SMILES for N'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide is C/N=C(\N=C(C)N)Nc1ccc(N(C)CCN(C)C)c(N)c1.
What is the InChIKey of N'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide?
The InChIKey is MGMFYEQXXVFTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7/c1-11(16)19-15(18-2)20-12-6-7-14(13(17)10-12)22(5)9-8-21(3)4/h6-7,10H,8-9,17H2,1-5H3,(H3,16,18,19,20).
What are the key properties of N'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide?
N'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide has a molecular weight of 305.43 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-[3-amino-4-[2-(dimethylamino)ethyl-methylamino]phenyl]-N'-methylcarbamimidoyl]ethanimidamide is sourced from PubChem (CID 174034616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).