N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid

C39H52N4O4 — CID 70227422

IUPACN-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(=CC(=O)c1ccccc1)NC(Cc1ccc(OCCN(C)c2ccccn2)cc1)C(=O)O
InChIInChI=1S/C27H29N3O4.C12H23N/c1-20(18-25(31)22-8-4-3-5-9-22)29-24(27(32)33)19-21-11-13-23(14-12-21)34-17-16-30(2)26-10-6-7-15-28-26;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-15,18,24,29H,16-17,19H2,1-2H3,(H,32,33);11-13H,1-10H2
InChIKeyQACBXWKOMVOZLD-UHFFFAOYSA-N
MW640.87 g/mol
LogP7.21
Rot. Bonds14

About N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid

N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid (PubChem CID 70227422) has the molecular formula C39H52N4O4 and a molecular weight of 640.87 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
PubChem CID70227422
Molecular FormulaC39H52N4O4
Molecular Weight640.87 g/mol
Exact Mass640.40
IUPAC NameN-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(=CC(=O)c1ccccc1)NC(Cc1ccc(OCCN(C)c2ccccn2)cc1)C(=O)O
InChIInChI=1S/C27H29N3O4.C12H23N/c1-20(18-25(31)22-8-4-3-5-9-22)29-24(27(32)33)19-21-11-13-23(14-12-21)34-17-16-30(2)26-10-6-7-15-28-26;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-15,18,24,29H,16-17,19H2,1-2H3,(H,32,33);11-13H,1-10H2
InChIKeyQACBXWKOMVOZLD-UHFFFAOYSA-N
XLogP7.21
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
CID 70229851
N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
CID 70229850
(2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 173304559
3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid
CID 23362224
methyl 2-methoxy-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoate
CID 18794800
(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
CID 71411659
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(E)-4-oxo-4-pyridin-2-ylbut-2-en-2-yl]amino]propanoic acid
CID 70159645
S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate
CID 89097684
ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate
CID 11315503
3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-thiophen-3-ylbut-2-en-2-yl]amino]propanoic acid
CID 18376356
(Z)-3-[[(2S)-3-hydroxy-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-en-2-yl]amino]-1-phenylbut-2-en-1-one
CID 126700942
N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid
CID 21140054

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid (CID 70227422) is N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid is C1CCC(NC2CCCCC2)CC1.CC(=CC(=O)c1ccccc1)NC(Cc1ccc(OCCN(C)c2ccccn2)cc1)C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid?
The InChIKey is QACBXWKOMVOZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4.C12H23N/c1-20(18-25(31)22-8-4-3-5-9-22)29-24(27(32)33)19-21-11-13-23(14-12-21)34-17-16-30(2)26-10-6-7-15-28-26;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-15,18,24,29H,16-17,19H2,1-2H3,(H,32,33);11-13H,1-10H2.
What are the key properties of N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid?
N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid has a molecular weight of 640.87 g/mol, XLogP of 7.21, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid is sourced from PubChem (CID 70227422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).