N-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide

C19H21N3O — CID 167056357

IUPACN-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide
SMILESC=C/C(=C\N)c1cccc(N(C=O)c2ccccc2N(C)C)c1
InChIInChI=1S/C19H21N3O/c1-4-15(13-20)16-8-7-9-17(12-16)22(14-23)19-11-6-5-10-18(19)21(2)3/h4-14H,1,20H2,2-3H3/b15-13+
InChIKeyXJCPFDBHBMQOIT-FYWRMAATSA-N
MW307.40 g/mol
LogP3.53
Rot. Bonds6

About N-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide

N-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide (PubChem CID 167056357) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is N-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide.

Molecular Properties

Compound NameN-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide
PubChem CID167056357
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC NameN-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide
SMILESC=C/C(=C\N)c1cccc(N(C=O)c2ccccc2N(C)C)c1
InChIInChI=1S/C19H21N3O/c1-4-15(13-20)16-8-7-9-17(12-16)22(14-23)19-11-6-5-10-18(19)21(2)3/h4-14H,1,20H2,2-3H3/b15-13+
InChIKeyXJCPFDBHBMQOIT-FYWRMAATSA-N
XLogP3.53
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)phenyl]prop-2-en-1-one
CID 19375664
3-(1-aminoethenyl)-N,N-dimethylaniline
CID 163229020
bis[3-(dimethylamino)phenyl]methanone
CID 14534104
2-amino-1-[3-(dimethylamino)phenyl]propan-1-one
CID 57002275
N-[2-(dimethylamino)phenyl]-N-methylformamide
CID 142965400
3-[(E)-hex-3-en-3-yl]-N,N-dimethylaniline
CID 143644212
N,N-dimethyl-3-phenyldiazenylaniline;formamide
CID 175320488
(1E)-N,N-dimethyl-2-(3-prop-1-en-2-ylphenyl)buta-1,3-dien-1-amine
CID 145086695
phenacyl 3-(dimethylamino)benzoate
CID 624872
1-[3-(dimethylamino)phenyl]propan-1-one;hydrochloride
CID 18686743
1-[3-(dimethylamino)phenyl]-4-phenylbutan-1-one
CID 105093194
acetaldehyde;buta-1,3-dien-2-ylbenzene
CID 23325207

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide?
The IUPAC name of N-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide (CID 167056357) is N-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide.
What is the SMILES notation for N-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide?
The canonical SMILES for N-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide is C=C/C(=C\N)c1cccc(N(C=O)c2ccccc2N(C)C)c1.
What is the InChIKey of N-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide?
The InChIKey is XJCPFDBHBMQOIT-FYWRMAATSA-N. The full InChI is InChI=1S/C19H21N3O/c1-4-15(13-20)16-8-7-9-17(12-16)22(14-23)19-11-6-5-10-18(19)21(2)3/h4-14H,1,20H2,2-3H3/b15-13+.
What are the key properties of N-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide?
N-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide has a molecular weight of 307.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1E)-1-aminobuta-1,3-dien-2-yl]phenyl]-N-[2-(dimethylamino)phenyl]formamide is sourced from PubChem (CID 167056357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).