N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide

C27H31BrN6O3 — CID 136647078

IUPACN-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)NC(N)=NN=C(N)NC(=O)C=Cc1ccccc1C1CCCCC1
InChIInChI=1S/C27H31BrN6O3/c1-37-23-14-13-21(28)17-20(23)12-16-25(36)32-27(30)34-33-26(29)31-24(35)15-11-19-9-5-6-10-22(19)18-7-3-2-4-8-18/h5-6,9-18H,2-4,7-8H2,1H3,(H3,29,31,33,35)(H3,30,32,34,36)
InChIKeyNZONPXLLXOBYJB-UHFFFAOYSA-N
MW567.49 g/mol
LogP4.01
Rot. Bonds7

About N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide

N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide (PubChem CID 136647078) has the molecular formula C27H31BrN6O3 and a molecular weight of 567.49 g/mol. Its IUPAC name is N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide
PubChem CID136647078
Molecular FormulaC27H31BrN6O3
Molecular Weight567.49 g/mol
Exact Mass566.16
IUPAC NameN-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)NC(N)=NN=C(N)NC(=O)C=Cc1ccccc1C1CCCCC1
InChIInChI=1S/C27H31BrN6O3/c1-37-23-14-13-21(28)17-20(23)12-16-25(36)32-27(30)34-33-26(29)31-24(35)15-11-19-9-5-6-10-22(19)18-7-3-2-4-8-18/h5-6,9-18H,2-4,7-8H2,1H3,(H3,29,31,33,35)(H3,30,32,34,36)
InChIKeyNZONPXLLXOBYJB-UHFFFAOYSA-N
XLogP4.01
TPSA144.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.49
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide?
The IUPAC name of N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide (CID 136647078) is N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide.
What is the SMILES notation for N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide?
The canonical SMILES for N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide is COc1ccc(Br)cc1C=CC(=O)NC(N)=NN=C(N)NC(=O)C=Cc1ccccc1C1CCCCC1.
What is the InChIKey of N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide?
The InChIKey is NZONPXLLXOBYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN6O3/c1-37-23-14-13-21(28)17-20(23)12-16-25(36)32-27(30)34-33-26(29)31-24(35)15-11-19-9-5-6-10-22(19)18-7-3-2-4-8-18/h5-6,9-18H,2-4,7-8H2,1H3,(H3,29,31,33,35)(H3,30,32,34,36).
What are the key properties of N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide?
N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide has a molecular weight of 567.49 g/mol, XLogP of 4.01, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[[amino-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]methylidene]amino]carbamimidoyl]-3-(2-cyclohexylphenyl)prop-2-enamide is sourced from PubChem (CID 136647078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).