N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane

C33H51FN4O4 — CID 168927029

IUPACN-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane
SMILESC=c1cc(OCCOC)cc(F)/c1=C(\N=C/C)Nc1ccc(NC(=O)CC=O)cc1.CCCCCC(C)CC.CNC
InChIInChI=1S/C22H24FN3O4.C9H20.C2H7N/c1-4-24-22(21-15(2)13-18(14-19(21)23)30-12-11-29-3)26-17-7-5-16(6-8-17)25-20(28)9-10-27;1-4-6-7-8-9(3)5-2;1-3-2/h4-8,10,13-14,26H,2,9,11-12H2,1,3H3,(H,25,28);9H,4-8H2,1-3H3;3H,1-2H3/b22-21-,24-4-;;
InChIKeyMSQUKSLUZSXOTP-GYJXKWKNSA-N
MW586.79 g/mol
LogP5.51
Rot. Bonds15

About N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane

N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane (PubChem CID 168927029) has the molecular formula C33H51FN4O4 and a molecular weight of 586.79 g/mol. Its IUPAC name is N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane.

Molecular Properties

Compound NameN-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane
PubChem CID168927029
Molecular FormulaC33H51FN4O4
Molecular Weight586.79 g/mol
Exact Mass586.39
IUPAC NameN-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane
SMILESC=c1cc(OCCOC)cc(F)/c1=C(\N=C/C)Nc1ccc(NC(=O)CC=O)cc1.CCCCCC(C)CC.CNC
InChIInChI=1S/C22H24FN3O4.C9H20.C2H7N/c1-4-24-22(21-15(2)13-18(14-19(21)23)30-12-11-29-3)26-17-7-5-16(6-8-17)25-20(28)9-10-27;1-4-6-7-8-9(3)5-2;1-3-2/h4-8,10,13-14,26H,2,9,11-12H2,1,3H3,(H,25,28);9H,4-8H2,1-3H3;3H,1-2H3/b22-21-,24-4-;;
InChIKeyMSQUKSLUZSXOTP-GYJXKWKNSA-N
XLogP5.51
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.79
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane?
The IUPAC name of N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane (CID 168927029) is N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane.
What is the SMILES notation for N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane?
The canonical SMILES for N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane is C=c1cc(OCCOC)cc(F)/c1=C(\N=C/C)Nc1ccc(NC(=O)CC=O)cc1.CCCCCC(C)CC.CNC.
What is the InChIKey of N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane?
The InChIKey is MSQUKSLUZSXOTP-GYJXKWKNSA-N. The full InChI is InChI=1S/C22H24FN3O4.C9H20.C2H7N/c1-4-24-22(21-15(2)13-18(14-19(21)23)30-12-11-29-3)26-17-7-5-16(6-8-17)25-20(28)9-10-27;1-4-6-7-8-9(3)5-2;1-3-2/h4-8,10,13-14,26H,2,9,11-12H2,1,3H3,(H,25,28);9H,4-8H2,1-3H3;3H,1-2H3/b22-21-,24-4-;;.
What are the key properties of N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane?
N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane has a molecular weight of 586.79 g/mol, XLogP of 5.51, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-[(Z)-ethylideneamino]-[2-fluoro-4-(2-methoxyethoxy)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]amino]phenyl]-3-oxopropanamide;N-methylmethanamine;3-methyloctane is sourced from PubChem (CID 168927029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).