(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide

C17H22FN5O — CID 137176808

IUPAC(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide
SMILESC=N[C@H]1CCCC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C17H22FN5O/c1-21-14-4-2-3-5-15(14)22-10-13(17(20)24)16(19)23-12-8-6-11(18)7-9-12/h6-10,14-15,22H,1-5H2,(H2,19,23)(H2,20,24)/b13-10+/t14-,15-/m0/s1
InChIKeyOGWOCCWZNIIQSQ-CMOQBRTCSA-N
MW331.40 g/mol
LogP1.78
Rot. Bonds6

About (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide

(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide (PubChem CID 137176808) has the molecular formula C17H22FN5O and a molecular weight of 331.40 g/mol. Its IUPAC name is (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide
PubChem CID137176808
Molecular FormulaC17H22FN5O
Molecular Weight331.40 g/mol
Exact Mass331.18
IUPAC Name(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide
SMILESC=N[C@H]1CCCC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1
InChIInChI=1S/C17H22FN5O/c1-21-14-4-2-3-5-15(14)22-10-13(17(20)24)16(19)23-12-8-6-11(18)7-9-12/h6-10,14-15,22H,1-5H2,(H2,19,23)(H2,20,24)/b13-10+/t14-,15-/m0/s1
InChIKeyOGWOCCWZNIIQSQ-CMOQBRTCSA-N
XLogP1.78
TPSA105.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide?
The IUPAC name of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide (CID 137176808) is (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide?
The canonical SMILES for (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide is C=N[C@H]1CCCC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(F)cc1.
What is the InChIKey of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide?
The InChIKey is OGWOCCWZNIIQSQ-CMOQBRTCSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-21-14-4-2-3-5-15(14)22-10-13(17(20)24)16(19)23-12-8-6-11(18)7-9-12/h6-10,14-15,22H,1-5H2,(H2,19,23)(H2,20,24)/b13-10+/t14-,15-/m0/s1.
What are the key properties of (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide?
(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide has a molecular weight of 331.40 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[(1S,2S)-2-(methylideneamino)cyclohexyl]amino]prop-2-enamide is sourced from PubChem (CID 137176808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).