N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide

C14H19N5O2 — CID 138454824

IUPACN-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILES[H]/N=C(/N=C(N)NC(=O)C=Cc1ccc(OC)cc1)N(C)C
InChIInChI=1S/C14H19N5O2/c1-19(2)14(16)18-13(15)17-12(20)9-6-10-4-7-11(21-3)8-5-10/h4-9H,1-3H3,(H4,15,16,17,18,20)
InChIKeySEBILKLSAQMMHP-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.64
Rot. Bonds3

About N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide

N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 138454824) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID138454824
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC NameN-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILES[H]/N=C(/N=C(N)NC(=O)C=Cc1ccc(OC)cc1)N(C)C
InChIInChI=1S/C14H19N5O2/c1-19(2)14(16)18-13(15)17-12(20)9-6-10-4-7-11(21-3)8-5-10/h4-9H,1-3H3,(H4,15,16,17,18,20)
InChIKeySEBILKLSAQMMHP-UHFFFAOYSA-N
XLogP0.64
TPSA103.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 103839582
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
4-O-[[3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]carbamoyloxymethyl]phenyl]methyl] 1-O-methyl (E)-but-2-enedioate
CID 155095878
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
(E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276098
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
(2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7827963
ethyl 3-amino-2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioyl]but-2-enoate
CID 165341233
ethyl (E)-3-(4-methoxyphenyl)prop-2-enimidate
CID 13378718

Frequently Asked Questions

What is the IUPAC name of N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 138454824) is N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide is [H]/N=C(/N=C(N)NC(=O)C=Cc1ccc(OC)cc1)N(C)C.
What is the InChIKey of N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is SEBILKLSAQMMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-19(2)14(16)18-13(15)17-12(20)9-6-10-4-7-11(21-3)8-5-10/h4-9H,1-3H3,(H4,15,16,17,18,20).
What are the key properties of N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 289.34 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 138454824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).