N-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide

C22H22N6O — CID 170229383

IUPACN-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide
SMILESN/C=C\C(=C/N)Nc1cccc(NC(=O)c2ccc(Nc3ccncc3)cc2)c1
InChIInChI=1S/C22H22N6O/c23-11-8-21(15-24)27-19-2-1-3-20(14-19)28-22(29)16-4-6-17(7-5-16)26-18-9-12-25-13-10-18/h1-15,27H,23-24H2,(H,25,26)(H,28,29)/b11-8-,21-15+
InChIKeySSHYVOLSELIEFM-MGFYPTAISA-N
MW386.46 g/mol
LogP3.76
Rot. Bonds7

About N-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide

N-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide (PubChem CID 170229383) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide
PubChem CID170229383
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC NameN-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide
SMILESN/C=C\C(=C/N)Nc1cccc(NC(=O)c2ccc(Nc3ccncc3)cc2)c1
InChIInChI=1S/C22H22N6O/c23-11-8-21(15-24)27-19-2-1-3-20(14-19)28-22(29)16-4-6-17(7-5-16)26-18-9-12-25-13-10-18/h1-15,27H,23-24H2,(H,25,26)(H,28,29)/b11-8-,21-15+
InChIKeySSHYVOLSELIEFM-MGFYPTAISA-N
XLogP3.76
TPSA118.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 155404523
N-[3-[(2-amino-4-pyridinyl)amino]phenyl]-4-(pyridin-4-ylamino)benzamide
CID 157043383
4-nitro-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 59458005
N-(3-anilinophenyl)-4-(pyridin-4-ylmethyl)benzamide
CID 168823701
N-(3-pyridin-4-ylphenyl)pyridine-4-carboxamide
CID 166320523
N-[3-[[3-(dimethylamino)benzoyl]amino]phenyl]pyridine-4-carboxamide
CID 55610611
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
methanol;N-pyridin-4-ylpyridine-4-carboxamide
CID 158472241
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
4-(aminomethyl)-N-pyridin-4-ylbenzamide
CID 16771252
N-(3-cyanophenyl)pyridine-4-carboxamide
CID 734714
N-[3-(naphthalene-1-carbonylamino)phenyl]pyridine-4-carboxamide
CID 55610557

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide?
The IUPAC name of N-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide (CID 170229383) is N-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide.
What is the SMILES notation for N-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide?
The canonical SMILES for N-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide is N/C=C\C(=C/N)Nc1cccc(NC(=O)c2ccc(Nc3ccncc3)cc2)c1.
What is the InChIKey of N-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide?
The InChIKey is SSHYVOLSELIEFM-MGFYPTAISA-N. The full InChI is InChI=1S/C22H22N6O/c23-11-8-21(15-24)27-19-2-1-3-20(14-19)28-22(29)16-4-6-17(7-5-16)26-18-9-12-25-13-10-18/h1-15,27H,23-24H2,(H,25,26)(H,28,29)/b11-8-,21-15+.
What are the key properties of N-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide?
N-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide has a molecular weight of 386.46 g/mol, XLogP of 3.76, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]phenyl]-4-(pyridin-4-ylamino)benzamide is sourced from PubChem (CID 170229383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).