N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide

C21H27F2N3O2 — CID 138665511

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1ccc(OC(F)F)cc1)=C(C)C
InChIInChI=1S/C21H27F2N3O2/c1-13(2)17(14(3)18(24-5)26-21(4)10-11-21)19(27)25-12-15-6-8-16(9-7-15)28-20(22)23/h6-9,20,26H,5,10-12H2,1-4H3,(H,25,27)/b18-14-
InChIKeyJKDTYIIHPPZMJD-JXAWBTAJSA-N
MW391.46 g/mol
LogP4.31
Rot. Bonds9

About N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide

N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (PubChem CID 138665511) has the molecular formula C21H27F2N3O2 and a molecular weight of 391.46 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
PubChem CID138665511
Molecular FormulaC21H27F2N3O2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1ccc(OC(F)F)cc1)=C(C)C
InChIInChI=1S/C21H27F2N3O2/c1-13(2)17(14(3)18(24-5)26-21(4)10-11-21)19(27)25-12-15-6-8-16(9-7-15)28-20(22)23/h6-9,20,26H,5,10-12H2,1-4H3,(H,25,27)/b18-14-
InChIKeyJKDTYIIHPPZMJD-JXAWBTAJSA-N
XLogP4.31
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119689663
2-(azetidin-3-ylidene)-N-[[4-(difluoromethoxy)phenyl]methyl]propanamide
CID 116677152
(2R)-2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbutanamide
CID 79012907
N-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypentanamide
CID 79200943
1-(aminomethyl)-N-[[4-(difluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide
CID 81485479
N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
CID 22829983
4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 54867549
4-[[4-(difluoromethoxy)phenyl]methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302546
2-(aminomethyl)-N-[[4-(difluoromethoxy)phenyl]methyl]butanamide
CID 65229370
3-amino-N-[[4-(difluoromethoxy)phenyl]methyl]oxolane-3-carboxamide
CID 64892174
2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119271340

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide (CID 138665511) is N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)NCc1ccc(OC(F)F)cc1)=C(C)C.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
The InChIKey is JKDTYIIHPPZMJD-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H27F2N3O2/c1-13(2)17(14(3)18(24-5)26-21(4)10-11-21)19(27)25-12-15-6-8-16(9-7-15)28-20(22)23/h6-9,20,26H,5,10-12H2,1-4H3,(H,25,27)/b18-14-.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide?
N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide has a molecular weight of 391.46 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enamide is sourced from PubChem (CID 138665511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).