N-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide

C23H35N5O2 — CID 170979488

IUPACN-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide
SMILES[H]/N=C(/c1ccc(N2CCC3(CCNCC3)CC2)cc1NC)C(CC)C(=O)NC(C)=O
InChIInChI=1S/C23H35N5O2/c1-4-18(22(30)27-16(2)29)21(24)19-6-5-17(15-20(19)25-3)28-13-9-23(10-14-28)7-11-26-12-8-23/h5-6,15,18,24-26H,4,7-14H2,1-3H3,(H,27,29,30)/b24-21+
InChIKeyQJEYHQGUGHBWQE-DARPEHSRSA-N
MW413.57 g/mol
LogP2.76
Rot. Bonds6

About N-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide

N-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide (PubChem CID 170979488) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide.

Molecular Properties

Compound NameN-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide
PubChem CID170979488
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC NameN-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide
SMILES[H]/N=C(/c1ccc(N2CCC3(CCNCC3)CC2)cc1NC)C(CC)C(=O)NC(C)=O
InChIInChI=1S/C23H35N5O2/c1-4-18(22(30)27-16(2)29)21(24)19-6-5-17(15-20(19)25-3)28-13-9-23(10-14-28)7-11-26-12-8-23/h5-6,15,18,24-26H,4,7-14H2,1-3H3,(H,27,29,30)/b24-21+
InChIKeyQJEYHQGUGHBWQE-DARPEHSRSA-N
XLogP2.76
TPSA97.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[6,6-Dimethylhepta-2,4-diynyl(methyl)amino]-3-imino-1,4-dihydroquinolin-2-one
CID 492586
1-methyl-N-[2-methyl-5-(propionylamino)phenyl]-4-phenylpiperidine-4-carboxamide
CID 131895161
1-(5,7-Dimethyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-[2-fluoro-6-(methylamino)phenyl]-3-imino-2-methylpropan-1-one
CID 123405897
3-[4-(3,3-Difluoropiperidin-4-yl)-2-(ethylamino)benzenecarboximidoyl]piperidine-2,6-dione
CID 169635353
3-[5-Fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione
CID 170749462
3-[4-[(4R)-3-fluoro-4-(piperidin-4-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
CID 178161496
3-[4-[4-[(4-Fluoropiperidin-4-yl)methyl]piperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
CID 178685343
3-[4-[4-Fluoro-4-(piperazin-1-ylmethyl)piperidin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
CID 178819757
3-[4-(3,3-Difluoropiperidin-4-yl)-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
CID 178974112
3,3-Difluoropiperidine;3-[2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
CID 178974409
3-[3-(4-Fluoropiperidin-4-yl)-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
CID 178975302
Tert-butyl 4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-fluoro-5-(methylamino)phenyl]piperazine-1-carboxylate
CID 178975887

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide?
The IUPAC name of N-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide (CID 170979488) is N-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide.
What is the SMILES notation for N-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide?
The canonical SMILES for N-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide is [H]/N=C(/c1ccc(N2CCC3(CCNCC3)CC2)cc1NC)C(CC)C(=O)NC(C)=O.
What is the InChIKey of N-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide?
The InChIKey is QJEYHQGUGHBWQE-DARPEHSRSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-4-18(22(30)27-16(2)29)21(24)19-6-5-17(15-20(19)25-3)28-13-9-23(10-14-28)7-11-26-12-8-23/h5-6,15,18,24-26H,4,7-14H2,1-3H3,(H,27,29,30)/b24-21+.
What are the key properties of N-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide?
N-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide has a molecular weight of 413.57 g/mol, XLogP of 2.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(methylamino)benzenecarboximidoyl]butanamide is sourced from PubChem (CID 170979488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).