N-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide

C25H29ClN6O3 — CID 135528471

IUPACN-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide
SMILESO=C(NC(CC12CC3CC(CC(C3)C1)C2)N/C(=N/[N+](=O)[O-])Nc1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN6O3/c26-20-5-3-19(4-6-20)23(33)29-22(14-25-11-16-8-17(12-25)10-18(9-16)13-25)30-24(31-32(34)35)28-21-2-1-7-27-15-21/h1-7,15-18,22H,8-14H2,(H,29,33)(H2,28,30,31)
InChIKeyVWDFAVQIGJBWIY-UHFFFAOYSA-N
MW497.00 g/mol
LogP4.65
Rot. Bonds7

About N-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide

N-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide (PubChem CID 135528471) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is N-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide
PubChem CID135528471
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC NameN-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide
SMILESO=C(NC(CC12CC3CC(CC(C3)C1)C2)N/C(=N/[N+](=O)[O-])Nc1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN6O3/c26-20-5-3-19(4-6-20)23(33)29-22(14-25-11-16-8-17(12-25)10-18(9-16)13-25)30-24(31-32(34)35)28-21-2-1-7-27-15-21/h1-7,15-18,22H,8-14H2,(H,29,33)(H2,28,30,31)
InChIKeyVWDFAVQIGJBWIY-UHFFFAOYSA-N
XLogP4.65
TPSA121.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-[[(methoxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 73462619
4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide
CID 90970045
N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide
CID 173218723
4-chloro-N-[2,2-dimethyl-1-[(Z)-[nitramido-(pyridin-3-ylamino)methylidene]amino]-3-phenylpropyl]benzamide
CID 10184350
4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 87797173
4-[(4-chlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 38754764
N-[1-[(Z)-[benzenesulfonamido-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylbutyl]-4-chlorobenzamide
CID 10186036
N-[4-amino-3,3-dimethyl-1-nitroimino-1-(pyridin-3-ylamino)butan-2-yl]-4-phenylbenzamide
CID 173219509
4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide
CID 18770521
4-(4-chlorophenyl)sulfonyl-N-pyridin-3-ylbenzamide
CID 1117984
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide
CID 18770618
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
CID 18770686

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide?
The IUPAC name of N-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide (CID 135528471) is N-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide is O=C(NC(CC12CC3CC(CC(C3)C1)C2)N/C(=N/[N+](=O)[O-])Nc1cccnc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide?
The InChIKey is VWDFAVQIGJBWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c26-20-5-3-19(4-6-20)23(33)29-22(14-25-11-16-8-17(12-25)10-18(9-16)13-25)30-24(31-32(34)35)28-21-2-1-7-27-15-21/h1-7,15-18,22H,8-14H2,(H,29,33)(H2,28,30,31).
What are the key properties of N-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide?
N-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide has a molecular weight of 497.00 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)-1-[[(E)-N'-nitro-N-pyridin-3-ylcarbamimidoyl]amino]ethyl]-4-chlorobenzamide is sourced from PubChem (CID 135528471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).