N-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide

C19H23ClN4O — CID 123872307

IUPACN-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C/N=C(\C)NC(=C)N=C(C)/C=C(\C)Cl)c1
InChIInChI=1S/C19H23ClN4O/c1-6-19(25)24-18-9-7-8-17(11-18)12-21-15(4)23-16(5)22-14(3)10-13(2)20/h6-11H,1,5,12H2,2-4H3,(H,21,23)(H,24,25)/b13-10+,22-14?
InChIKeyOFGMFZQVQUAQDZ-OVSIYQDNSA-N
MW358.87 g/mol
LogP4.39
Rot. Bonds7

About N-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide

N-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide (PubChem CID 123872307) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is N-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide
PubChem CID123872307
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC NameN-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C/N=C(\C)NC(=C)N=C(C)/C=C(\C)Cl)c1
InChIInChI=1S/C19H23ClN4O/c1-6-19(25)24-18-9-7-8-17(11-18)12-21-15(4)23-16(5)22-14(3)10-13(2)20/h6-11H,1,5,12H2,2-4H3,(H,21,23)(H,24,25)/b13-10+,22-14?
InChIKeyOFGMFZQVQUAQDZ-OVSIYQDNSA-N
XLogP4.39
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111044874
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
N-[3-[[2,3-dimethyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide;propane
CID 145208036
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
ethane;N-(3-nitrophenyl)prop-2-enamide
CID 142347687
[3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid
CID 138682583
N-[3-[2-[cyclopentyl(propyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420336
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632
N-[3-(ethylaminomethyl)phenyl]-3-methylbut-2-enamide
CID 43601289
N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide
CID 176658627
N-[3-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420345
N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421664

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide (CID 123872307) is N-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C/N=C(\C)NC(=C)N=C(C)/C=C(\C)Cl)c1.
What is the InChIKey of N-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide?
The InChIKey is OFGMFZQVQUAQDZ-OVSIYQDNSA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-6-19(25)24-18-9-7-8-17(11-18)12-21-15(4)23-16(5)22-14(3)10-13(2)20/h6-11H,1,5,12H2,2-4H3,(H,21,23)(H,24,25)/b13-10+,22-14?.
What are the key properties of N-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide?
N-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide has a molecular weight of 358.87 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[1-[[(E)-4-chloropent-3-en-2-ylidene]amino]ethenylamino]ethylideneamino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 123872307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).