N-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide

C27H34ClFN4O3 — CID 136602431

IUPACN-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide
SMILESC/C=C/C(=N\NCc1cc(Cl)ccc1OCC(C)C)NC(=O)c1ccc(CN2CCOCC2)cc1F
InChIInChI=1S/C27H34ClFN4O3/c1-4-5-26(32-30-16-21-15-22(28)7-9-25(21)36-18-19(2)3)31-27(34)23-8-6-20(14-24(23)29)17-33-10-12-35-13-11-33/h4-9,14-15,19,30H,10-13,16-18H2,1-3H3,(H,31,32,34)/b5-4+
InChIKeyMXRSUHCOJBZAAR-SNAWJCMRSA-N
MW517.05 g/mol
LogP4.76
Rot. Bonds10

About N-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide

N-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 136602431) has the molecular formula C27H34ClFN4O3 and a molecular weight of 517.05 g/mol. Its IUPAC name is N-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide
PubChem CID136602431
Molecular FormulaC27H34ClFN4O3
Molecular Weight517.05 g/mol
Exact Mass516.23
IUPAC NameN-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide
SMILESC/C=C/C(=N\NCc1cc(Cl)ccc1OCC(C)C)NC(=O)c1ccc(CN2CCOCC2)cc1F
InChIInChI=1S/C27H34ClFN4O3/c1-4-5-26(32-30-16-21-15-22(28)7-9-25(21)36-18-19(2)3)31-27(34)23-8-6-20(14-24(23)29)17-33-10-12-35-13-11-33/h4-9,14-15,19,30H,10-13,16-18H2,1-3H3,(H,31,32,34)/b5-4+
InChIKeyMXRSUHCOJBZAAR-SNAWJCMRSA-N
XLogP4.76
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide (CID 136602431) is N-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide is C/C=C/C(=N\NCc1cc(Cl)ccc1OCC(C)C)NC(=O)c1ccc(CN2CCOCC2)cc1F.
What is the InChIKey of N-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide?
The InChIKey is MXRSUHCOJBZAAR-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H34ClFN4O3/c1-4-5-26(32-30-16-21-15-22(28)7-9-25(21)36-18-19(2)3)31-27(34)23-8-6-20(14-24(23)29)17-33-10-12-35-13-11-33/h4-9,14-15,19,30H,10-13,16-18H2,1-3H3,(H,31,32,34)/b5-4+.
What are the key properties of N-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide?
N-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 517.05 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-[[5-chloro-2-(2-methylpropoxy)phenyl]methylamino]-C-[(E)-prop-1-enyl]carbonimidoyl]-2-fluoro-4-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 136602431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).